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

• ChemBase编号: 828537
• 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)NCCc1nc(c[nH]1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1[nH]cc(n1)C)CC(C)C
• InChI: InChI=1S/C16H25N5O/c1-5-21-14(9-13(20-21)8-11(2)3)16(22)17-7-6-15-18-10-12(4)19-15/h9-11H,5-8H2,1-4H3,(H,17,22)(H,18,19)
• InChIKey: UGLMAZUNWQEQJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 32.729446 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.074541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5068452
• LogD (pH = 7.4): 1.3238266
• Log P: 1.3632776
• 摩尔折射率: 98.1159 cm^3

Provided by Chembridge

• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.43