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

• ChemBase编号: 577929
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n[nH]c(c1)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1n[nH]c(c1)C)CCc1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-14-12-17(24-23-14)19(26)22-13-15-6-5-10-21-18(15)25(2)11-8-16-7-3-4-9-20-16/h3-7,9-10,12H,8,11,13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: ZQMISLMWGVAUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-methyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.006241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0068903
• LogD (pH = 7.4): 1.9403579
• Log P: 1.9717453
• 摩尔折射率: 102.3289 cm^3
• 极化性: 37.562428 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: 1.88
• LOG S: -5.11
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7