N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 459810
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2ccc(OCc3ncccc3)cc2)[nH]nc2c1CCCC2
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1[nH]nc2c1CCCC2)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C27H31N5O3/c33-26-24(10-4-6-16-29-26)32(27(34)25-22-8-1-2-9-23(22)30-31-25)17-19-11-13-21(14-12-19)35-18-20-7-3-5-15-28-20/h3,5,7,11-15,24H,1-2,4,6,8-10,16-18H2,(H,29,33)(H,30,31)/t24-/m0/s1
• InChIKey: ADKMMPHYHTVRDK-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.25982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9257326
• LogD (pH = 7.4): 2.9335473
• Log P: 2.9337072
• 摩尔折射率: 133.2532 cm^3
• 极化性: 50.63651 Å^3
• 极化表面积: 100.21 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: 2
• Log P: 3.17
• LOG S: -5.21
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 7