2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-[2-(pyrrolidin-1-yl)ethyl]propanamide

• ChemBase编号: 414605
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCN1CCCC1)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C15H26N4O/c1-12(2)14-16-7-11-19(14)13(3)15(20)17-6-10-18-8-4-5-9-18/h7,11-13H,4-6,8-10H2,1-3H3,(H,17,20)
• InChIKey: GWHYWIGZRJAZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-[2-(pyrrolidin-1-yl)ethyl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[2-(pyrrolidin-1-yl)ethyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[2-(1-pyrrolidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.574199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.371018
• LogD (pH = 7.4): 0.21614897
• Log P: 1.3329617
• 摩尔折射率: 80.4091 cm^3
• 极化性: 31.16661 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.58
• LOG S: -1.73
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6