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

• ChemBase编号: 683127
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H19N5O2/c1-11-8-12(22(2)21-11)10-18-17(23)15-9-14(19-20-15)13-6-4-5-7-16(13)24-3/h4-9H,10H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: QRRJQBJPUHVQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-(2-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.178366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.34991
• LogD (pH = 7.4): 1.3438472
• Log P: 1.3508562
• 摩尔折射率: 102.8104 cm^3
• 极化性: 35.208736 Å^3
• 极化表面积: 84.83 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: 0.5
• LOG S: -2.0
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5