N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 480388
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1n(c2c(c1CNC(=O)c1cc(n[nH]1)c1n(ccc1)C)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1[nH]nc(c1)c1cccn1C)nn2C
• InChI: InChI=1S/C19H20N6O/c1-12-6-7-17-13(9-12)16(23-25(17)3)11-20-19(26)15-10-14(21-22-15)18-5-4-8-24(18)2/h4-10H,11H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: LXBLSUWRQYKDIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.371052
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.294414
• LogD (pH = 7.4): 2.2899842
• Log P: 2.2944887
• 摩尔折射率: 112.2579 cm^3
• 极化性: 39.67103 Å^3
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.23
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 4