1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 332326
• 分子式: C16H27N5OS
• 平均质量: 337.48348
• 单一同位素质量: 337.19363151
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)CSC)CCC1)C
• Canonical SMILES: CSCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C16H27N5OS/c1-19-14(11-20-7-3-4-8-20)17-18-16(19)13-6-5-9-21(10-13)15(22)12-23-2/h13H,3-12H2,1-2H3
• InChIKey: BWAFFSSMLRNNSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(methylthio)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3847728
• LogD (pH = 7.4): -0.0070842723
• Log P: 0.14442787
• 摩尔折射率: 96.3008 cm^3
• 极化性: 36.31237 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.53
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5