1-(2-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 692413
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H23N5O2/c1-24(13-17-15-7-3-4-8-16(15)22-23-17)20(26)14-11-21-25(12-14)18-9-5-6-10-19(18)27-2/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H,22,23)
• InChIKey: JSKVVIFAGIMJAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5257454
• LogD (pH = 7.4): 2.5258608
• Log P: 2.5258625
• 摩尔折射率: 105.0462 cm^3
• 极化性: 39.329414 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 2.67
• LOG S: -4.14
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5