N-(1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 468438
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)[C@@H]3[C@H]4C=C[C@@H](C3)C4)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C28H36N4O3/c1-30-12-11-25(29-30)28(34)31(2)26(18-19-5-4-6-23(16-19)35-3)21-9-13-32(14-10-21)27(33)24-17-20-7-8-22(24)15-20/h4-8,11-12,16,20-22,24,26H,9-10,13-15,17-18H2,1-3H3/t20-,22+,24+,26?/m1/s1
• InChIKey: CFAINDICAZKTJG-OOBHQNLPSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-[1-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1318004
• LogD (pH = 7.4): 3.131804
• Log P: 3.1318042
• 摩尔折射率: 148.5153 cm^3
• 极化性: 52.099792 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -4.79
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6