N-{1-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 417036
• 分子式: C26H34N6O3
• 平均质量: 478.58656
• 单一同位素质量: 478.26923898
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CCC(C(N(C(=O)c2nn(cc2)C)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)c1cc(n(n1)C)C
• InChI: InChI=1S/C26H34N6O3/c1-18-15-23(28-31(18)4)26(34)32-13-9-20(10-14-32)24(17-19-7-6-8-21(16-19)35-5)30(3)25(33)22-11-12-29(2)27-22/h6-8,11-12,15-16,20,24H,9-10,13-14,17H2,1-5H3
• InChIKey: LBYNKWVDJWMLQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-[1-{1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5819209
• LogD (pH = 7.4): 2.581926
• Log P: 2.581926
• 摩尔折射率: 157.8541 cm^3
• 极化性: 50.647907 Å^3
• 极化表面积: 85.49 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: 7
• 质子供体: 0
• Log P: 1.02
• LOG S: -5.54
• 极化表面积: 85.49 Å^2
• 可自由旋转的化学键: 6