N,1-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 843570
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CCCC2)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H23N5O/c1-23(14-15-8-10-16(11-9-15)25-13-5-12-21-25)20(26)19-17-6-3-4-7-18(17)24(2)22-19/h5,8-13H,3-4,6-7,14H2,1-2H3
• InChIKey: XVTSAVBZXNNUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N,1-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.111528
• LogD (pH = 7.4): 3.1115873
• Log P: 3.111588
• 摩尔折射率: 113.9492 cm^3
• 极化性: 38.56856 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 1.54
• LOG S: -3.06
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4