N-methyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 514987
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(n(ccn1)CCC)CN1CC(C(=O)NC)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(C1)C(=O)NC
• InChI: InChI=1S/C13H22N4O/c1-3-6-17-8-5-15-12(17)10-16-7-4-11(9-16)13(18)14-2/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,14,18)
• InChIKey: IDOOREAKBAJJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-[(1-propylimidazol-2-yl)methyl]pyrrolidine-3-carboxamide
• 别名: N-methyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.712674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7886075
• LogD (pH = 7.4): -0.2211705
• Log P: 0.17352831
• 摩尔折射率: 71.3976 cm^3
• 极化性: 27.482971 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5