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

• ChemBase编号: 433788
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nn(c2c1cc(cc2)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1nn(c2c1cc(C)cc2)C)C)C
• InChI: InChI=1S/C19H25N5O/c1-12(2)8-14-10-18(24(5)21-14)19(25)20-11-16-15-9-13(3)6-7-17(15)23(4)22-16/h6-7,9-10,12H,8,11H2,1-5H3,(H,20,25)
• InChIKey: OMXPUHKTZCZXQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.238919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.724928
• LogD (pH = 7.4): 2.7250202
• Log P: 2.7250214
• 摩尔折射率: 121.5447 cm^3
• 极化性: 38.29194 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.01
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5