3-(3-methoxyphenyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 387520
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N(C(c2ccncc2)C)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C19H20N4O2/c1-13(14-7-9-20-10-8-14)23(2)19(24)17-12-21-22-18(17)15-5-4-6-16(11-15)25-3/h4-13H,1-3H3,(H,21,22)
• InChIKey: DQNAZACPNVCAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-methyl-N-(1-pyridin-4-ylethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.596115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2659576
• LogD (pH = 7.4): 2.372332
• Log P: 2.3742025
• 摩尔折射率: 96.7191 cm^3
• 极化性: 37.66144 Å^3
• 极化表面积: 71.11 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: 0.96
• LOG S: -1.17
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5