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

• ChemBase编号: 426503
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1[nH]nc(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C19H23N5O2/c1-4-6-14-10-15(21-20-14)12-24(2)19(25)18-11-17(22-23-18)13-7-5-8-16(9-13)26-3/h5,7-11H,4,6,12H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: KQYWYQWGZQMMQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.329202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6473887
• LogD (pH = 7.4): 2.6426501
• Log P: 2.6476092
• 摩尔折射率: 101.7746 cm^3
• 极化性: 38.96893 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.97
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 7