N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 397875
• 分子式: C17H19ClN4O2S
• 平均质量: 378.87636
• 单一同位素质量: 378.09172455
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1sc(c(n1)C)Cl)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C17H19ClN4O2S/c1-11-16(18)25-14(21-11)4-7-20-17(24)13-8-15(23)22(10-13)9-12-2-5-19-6-3-12/h2-3,5-6,13H,4,7-10H2,1H3,(H,20,24)
• InChIKey: JCXHNDAKRXCUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.304579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.431478
• LogD (pH = 7.4): 0.5394888
• Log P: 0.5411088
• 摩尔折射率: 94.8187 cm^3
• 极化性: 37.00365 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.2
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6