1-ethyl-N-methyl-3-(2-methylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 545395
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(CCc1c[nH]nc1)C)CC(C)C
• InChI: InChI=1S/C16H25N5O/c1-5-21-15(9-14(19-21)8-12(2)3)16(22)20(4)7-6-13-10-17-18-11-13/h9-12H,5-8H2,1-4H3,(H,17,18)
• InChIKey: LWLZAFZXXQZWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(2-methylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-5-(2-methylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8564988
• LogD (pH = 7.4): 1.8567166
• Log P: 1.8567195
• 摩尔折射率: 99.8823 cm^3
• 极化性: 32.797253 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.16
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7