N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 637110
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1n[nH]c2c1CCCC2)Cc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c25-17-9-8-14(21-17)12-24(11-13-5-3-4-10-20-13)19(26)18-15-6-1-2-7-16(15)22-23-18/h3-5,10,14H,1-2,6-9,11-12H2,(H,21,25)(H,22,23)/t14-/m0/s1
• InChIKey: KDORDXMYSHHIIX-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.612173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0568501
• LogD (pH = 7.4): 1.0742981
• Log P: 1.0745258
• 摩尔折射率: 97.6515 cm^3
• 极化性: 36.71073 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: -1.42
• LOG S: -0.57
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5