N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 503524
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C1(C(=O)N(Cc2ccncc2)CCCn2cncc2)CN(C(=O)C1)C
• Canonical SMILES: O=C(N(Cc1ccncc1)CCCn1cncc1)C1CC(=O)N(C1)C
• InChI: InChI=1S/C18H23N5O2/c1-21-13-16(11-17(21)24)18(25)23(12-15-3-5-19-6-4-15)9-2-8-22-10-7-20-14-22/h3-7,10,14,16H,2,8-9,11-13H2,1H3
• InChIKey: YTKDJIGSCAMMAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-1-methyl-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5056244
• LogD (pH = 7.4): -0.9334692
• Log P: -0.8631844
• 摩尔折射率: 94.1177 cm^3
• 极化性: 35.955494 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -1.14
• LOG S: -0.73
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7