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

• ChemBase编号: 550756
• 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)C)C(=O)NCCC(n1cncc1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCC(n1cncc1)C)C)C
• InChI: InChI=1S/C16H25N5O/c1-12(2)9-14-10-15(20(4)19-14)16(22)18-6-5-13(3)21-8-7-17-11-21/h7-8,10-13H,5-6,9H2,1-4H3,(H,18,22)
• InChIKey: WBYNBALQQLAPIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81261
• LogD (pH = 7.4): 1.2772315
• Log P: 1.3423789
• 摩尔折射率: 98.4067 cm^3
• 极化性: 32.804478 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: 0.93
• LOG S: -2.21
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7