1-methyl-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase编号: 314823
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nn(c2c1cccc2)C)C(=O)NCC1CN(Cc2ccncc2)CC1
• Canonical SMILES: O=C(c1nn(c2c1cccc2)C)NCC1CCN(C1)Cc1ccncc1
• InChI: InChI=1S/C20H23N5O/c1-24-18-5-3-2-4-17(18)19(23-24)20(26)22-12-16-8-11-25(14-16)13-15-6-9-21-10-7-15/h2-7,9-10,16H,8,11-14H2,1H3,(H,22,26)
• InChIKey: OKCMVLREVBBXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}indazole-3-carboxamide
• 别名: 1-methyl-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.651837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3658348
• LogD (pH = 7.4): 0.39472327
• Log P: 1.471346
• 摩尔折射率: 112.9172 cm^3
• 极化性: 39.79546 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 0.74
• LOG S: -1.08
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5