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

• ChemBase编号: 485349
• 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)Cc2cnccc2)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccnc1)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c25-20(24(17-8-9-17)13-15-5-4-10-21-12-15)19-11-16(22-23-19)14-26-18-6-2-1-3-7-18/h1-7,10-12,17H,8-9,13-14H2,(H,22,23)
• InChIKey: PKHWKHNUBIQKIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.073897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3481765
• LogD (pH = 7.4): 2.4185348
• Log P: 2.4204407
• 摩尔折射率: 98.8654 cm^3
• 极化性: 37.418377 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