N-cyclopropyl-5-(phenoxymethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 783277
• 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)Cc2ncccc2)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccccn1)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c25-20(24(17-9-10-17)13-15-6-4-5-11-21-15)19-12-16(22-23-19)14-26-18-7-2-1-3-8-18/h1-8,11-12,17H,9-10,13-14H2,(H,22,23)
• InChIKey: MVOUIOLBMYVPMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.072285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.48424
• LogD (pH = 7.4): 2.5007854
• Log P: 2.5019126
• 摩尔折射率: 98.3432 cm^3
• 极化性: 37.419224 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