1-(1H-imidazol-1-ylmethyl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 545242
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)C1(CC1)Cn1cncc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)C1(CC1)Cn1cncc1)C)CC
• InChI: InChI=1S/C17H25N5O/c1-4-14(5-2)22-15(10-13(3)20-22)19-16(23)17(6-7-17)11-21-9-8-18-12-21/h8-10,12,14H,4-7,11H2,1-3H3,(H,19,23)
• InChIKey: ILIGEADAUKCEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-1-ylmethyl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(imidazol-1-ylmethyl)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]cyclopropane-1-carboxamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-1-(1H-imidazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.311759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7974299
• LogD (pH = 7.4): 2.262324
• Log P: 2.3299735
• 摩尔折射率: 101.2077 cm^3
• 极化性: 34.116722 Å^3
• 极化表面积: 64.74 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: 2.08
• LOG S: -3.28
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7