5-cyclopropyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 516721
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)n[nH]c(c1)C1CC1
• Canonical SMILES: COCC(N(C(=O)c1n[nH]c(c1)C1CC1)C)c1ccccn1
• InChI: InChI=1S/C16H20N4O2/c1-20(15(10-22-2)12-5-3-4-8-17-12)16(21)14-9-13(18-19-14)11-6-7-11/h3-5,8-9,11,15H,6-7,10H2,1-2H3,(H,18,19)
• InChIKey: ZPVZFECEGXUHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-cyclopropyl-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.22054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3254994
• LogD (pH = 7.4): 1.3370588
• Log P: 1.3378565
• 摩尔折射率: 83.3106 cm^3
• 极化性: 31.46408 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: -0.2
• LOG S: -1.23
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6