N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 787617
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1[nH]nc2c1CCCC2)CCc1ccccn1
• InChI: InChI=1S/C22H26N6O/c1-28(14-11-17-8-4-5-12-23-17)21-16(7-6-13-24-21)15-25-22(29)20-18-9-2-3-10-19(18)26-27-20/h4-8,12-13H,2-3,9-11,14-15H2,1H3,(H,25,29)(H,26,27)
• InChIKey: RORFIBBGDOIZJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.423752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6675516
• LogD (pH = 7.4): 2.6020565
• Log P: 2.632505
• 摩尔折射率: 114.4871 cm^3
• 极化性: 42.27477 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -5.5
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7