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

• ChemBase编号: 430281
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(c(c(cn1)C(NC(=O)C1(CC1)N)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C1(N)CC1)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C20H22N4O/c1-13(23-19(25)20(21)10-11-20)17-12-22-24(14(17)2)18-9-5-7-15-6-3-4-8-16(15)18/h3-9,12-13H,10-11,21H2,1-2H3,(H,23,25)
• InChIKey: UFBZQZZLWUXERC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20590988
• LogD (pH = 7.4): 1.4527395
• Log P: 2.3788743
• 摩尔折射率: 98.9663 cm^3
• 极化性: 39.77725 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.2
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4