1-amino-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 663407
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)C1(CC1)N)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)C1(N)CC1)C
• InChI: InChI=1S/C17H22N4O2/c1-11(20-16(22)17(18)8-9-17)15-10-19-21(12(15)2)13-4-6-14(23-3)7-5-13/h4-7,10-11H,8-9,18H2,1-3H3,(H,20,22)
• InChIKey: JORZRUYHUBKCMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}cyclopropane-1-carboxamide
• 别名: 1-amino-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.5517645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3530562
• LogD (pH = 7.4): 0.3055919
• Log P: 1.2317263
• 摩尔折射率: 88.9793 cm^3
• 极化性: 34.73253 Å^3
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.94
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 5