N-cyclopropyl-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 496878
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)N(C2CC2)Cc2ccncc2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C20H20N4O2/c1-26-17-4-2-3-15(11-17)18-12-19(23-22-18)20(25)24(16-5-6-16)13-14-7-9-21-10-8-14/h2-4,7-12,16H,5-6,13H2,1H3,(H,22,23)
• InChIKey: PGASPEDHGXDXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-3-(3-methoxyphenyl)-N-(4-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.322904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2335155
• LogD (pH = 7.4): 2.336544
• Log P: 2.343193
• 摩尔折射率: 99.389 cm^3
• 极化性: 38.773647 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.0
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6