N-methyl-2-(1-{[(1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 617119
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c1)c1cc(C(=O)NC)ccn1
• Canonical SMILES: CNC(=O)c1ccnc(c1)c1cnn(c1)CC(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C20H19N7O2/c1-21-20(29)13-7-8-22-16(9-13)14-10-23-27(11-14)12-18(28)24-19-15-5-3-4-6-17(15)26(2)25-19/h3-11H,12H2,1-2H3,(H,21,29)(H,24,25,28)
• InChIKey: NMOQJUOCINARJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-{[(1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-methyl-2-(1-{[(1-methylindazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)pyridine-4-carboxamide
• 别名: N-methyl-2-(1-{2-[(1-methyl-1H-indazol-3-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 11.128628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2441312
• LogD (pH = 7.4): 1.2442269
• Log P: 1.2443062
• 摩尔折射率: 131.4503 cm^3
• 极化性: 42.417557 Å^3
• 极化表面积: 106.73 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.22
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 5