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

• ChemBase编号: 378140
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1nn(c2c1CCCC2)C)C
• InChI: InChI=1S/C21H25N5O2/c1-24(21(27)20-18-9-4-5-10-19(18)25(2)23-20)13-15-12-22-26(14-15)16-7-6-8-17(11-16)28-3/h6-8,11-12,14H,4-5,9-10,13H2,1-3H3
• InChIKey: HIKUBXVRABQFSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9538827
• LogD (pH = 7.4): 2.9539163
• Log P: 2.9539168
• 摩尔折射率: 120.4124 cm^3
• 极化性: 41.090305 Å^3
• 极化表面积: 65.18 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.39
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5