3-cyclopropyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 328750
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C15H21N5O/c1-10(2)8-20-9-16-6-12(20)7-17-15(21)14-5-13(18-19-14)11-3-4-11/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: TXTCWLXIGWCDPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.71089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7015163
• LogD (pH = 7.4): 1.1423059
• Log P: 1.1768972
• 摩尔折射率: 81.6745 cm^3
• 极化性: 30.242678 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.13
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6