N-(1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-methoxybenzamide

• ChemBase编号: 643439
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C24H28N4O3/c1-31-20-6-4-17(5-7-20)23(29)26-22-8-11-25-28(22)19-9-12-27(13-10-19)24(30)21-15-16-2-3-18(21)14-16/h2-8,11,16,18-19,21H,9-10,12-15H2,1H3,(H,26,29)/t16-,18+,21-/m1/s1
• InChIKey: PTAWRICUJQYMJC-PLMTUMEDSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-methoxybenzamide
• IUPAC传统名: N-(2-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}pyrazol-3-yl)-4-methoxybenzamide
• 别名: N-(1-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.8144455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0955625
• LogD (pH = 7.4): 2.095634
• Log P: 2.0956352
• 摩尔折射率: 130.9465 cm^3
• 极化性: 44.992603 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -5.66
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4