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

• ChemBase编号: 478125
• 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)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccncc1)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c25-20(24(17-6-7-17)13-15-8-10-21-11-9-15)19-12-16(22-23-19)14-26-18-4-2-1-3-5-18/h1-5,8-12,17H,6-7,13-14H2,(H,22,23)
• InChIKey: IJPWHQVWLHXIRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.07395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3108308
• LogD (pH = 7.4): 2.4179246
• Log P: 2.4204407
• 摩尔折射率: 98.8654 cm^3
• 极化性: 37.41812 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.56
• LOG S: -0.92
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7