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

• ChemBase编号: 825946
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(nn1C)CC(C)C)Cc1nccn1C
• InChI: InChI=1S/C17H27N5O/c1-6-8-22(12-16-18-7-9-20(16)4)17(23)15-11-14(10-13(2)3)19-21(15)5/h7,9,11,13H,6,8,10,12H2,1-5H3
• InChIKey: UBYAQPLNGUHNOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.27
• 极化表面积: 55.95 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.416115
• LogD (pH = 7.4): 1.9471083
• Log P: 1.9647691
• 摩尔折射率: 103.1424 cm^3
• 极化性: 34.561897 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7