1-cyclopentyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 855267
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: n1(c(nnc1C)SCCNC(=O)C1CN(C(=O)C1)C1CCCC1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C2CC(=O)N(C2)C2CCCC2)nnc1C
• InChI: InChI=1S/C17H27N5O2S/c1-3-21-12(2)19-20-17(21)25-9-8-18-16(24)13-10-15(23)22(11-13)14-6-4-5-7-14/h13-14H,3-11H2,1-2H3,(H,18,24)
• InChIKey: KTCRYALUBYKSEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.409327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2728312
• LogD (pH = 7.4): 0.27327803
• Log P: 0.27328372
• 摩尔折射率: 100.154 cm^3
• 极化性: 37.803726 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 0.97
• LOG S: -2.69
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7