3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine

• ChemBase编号: 471093
• 分子式: C17H31N5S
• 平均质量: 337.52654
• 单一同位素质量: 337.23001702
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(CCCSC)CCC1)C
• Canonical SMILES: CSCCCN1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C17H31N5S/c1-20-16(14-22-8-3-4-9-22)18-19-17(20)15-7-5-10-21(13-15)11-6-12-23-2/h15H,3-14H2,1-2H3
• InChIKey: PGTNVACTHYQVAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine
• IUPAC传统名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine
• 别名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylthio)propyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4270473
• LogD (pH = 7.4): -0.42847753
• Log P: 1.3121952
• 摩尔折射率: 101.3867 cm^3
• 极化性: 38.381004 Å^3
• 极化表面积: 37.19 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: 2.09
• LOG S: -2.44
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7