N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-indazole-3-carboxamide

• ChemBase编号: 736339
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1n[nH]c2c1cccc2)CCc1ccccn1
• InChI: InChI=1S/C22H22N6O/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/h2-10,12-13H,11,14-15H2,1H3,(H,25,29)(H,26,27)
• InChIKey: FRMMBWRLTRGIKF-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]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-indazole-3-carboxamide
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.222914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8262012
• LogD (pH = 7.4): 2.7547374
• Log P: 2.7910619
• 摩尔折射率: 113.5069 cm^3
• 极化性: 43.307835 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: 3.0
• LOG S: -5.68
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7