N-methyl-5-(phenoxymethyl)-N-[1-(pyridin-2-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 784939
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N(C(c2ncccc2)CC)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CCC(N(C(=O)c1n[nH]c(c1)COc1ccccc1)C)c1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-3-19(17-11-7-8-12-21-17)24(2)20(25)18-13-15(22-23-18)14-26-16-9-5-4-6-10-16/h4-13,19H,3,14H2,1-2H3,(H,22,23)
• InChIKey: RASLGLWWMFQKGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(phenoxymethyl)-N-[1-(pyridin-2-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-5-(phenoxymethyl)-N-[1-(pyridin-2-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: N-methyl-5-(phenoxymethyl)-N-(1-pyridin-2-ylpropyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.076697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1133406
• LogD (pH = 7.4): 3.1265607
• Log P: 3.1276348
• 摩尔折射率: 100.1499 cm^3
• 极化性: 38.145622 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: 1.07
• LOG S: -1.37
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7