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

• ChemBase编号: 712062
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H23N5O2/c1-25(12-19-15-8-3-4-9-16(15)21-24-19)20(26)18-11-17(22-23-18)13-6-5-7-14(10-13)27-2/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: LVEQSINIGBWTMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.329196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6971133
• LogD (pH = 7.4): 2.6923459
• Log P: 2.6973047
• 摩尔折射率: 105.0136 cm^3
• 极化性: 40.003517 Å^3
• 极化表面积: 86.9 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: 2
• Log P: 1.57
• LOG S: -3.21
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5