N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 791436
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: s1c(NC(=O)N2C(Cc3cnccc3)CCC2)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)N1CCCC1Cc1cccnc1)C
• InChI: InChI=1S/C18H25N5OS/c1-3-6-13(2)16-21-22-17(25-16)20-18(24)23-10-5-8-15(23)11-14-7-4-9-19-12-14/h4,7,9,12-13,15H,3,5-6,8,10-11H2,1-2H3,(H,20,22,24)
• InChIKey: ORPCZKIJRXHGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
• 别名: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.28829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2102778
• LogD (pH = 7.4): 3.2989767
• Log P: 3.3008094
• 摩尔折射率: 101.4616 cm^3
• 极化性: 37.749046 Å^3
• 极化表面积: 71.01 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: 2.96
• LOG S: -3.04
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6