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

• ChemBase编号: 411254
• 分子式: C18H31N5OS
• 平均质量: 365.53664
• 单一同位素质量: 365.22493164
• SMILES: n1(c(nnc1C1CCN(C(=O)CSCCC)CC1)CN1CCCC1)C
• Canonical SMILES: CCCSCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H31N5OS/c1-3-12-25-14-17(24)23-10-6-15(7-11-23)18-20-19-16(21(18)2)13-22-8-4-5-9-22/h15H,3-14H2,1-2H3
• InChIKey: KYJDXYONHGVEFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7662907
• LogD (pH = 7.4): 0.6122039
• Log P: 0.7640728
• 摩尔折射率: 105.7766 cm^3
• 极化性: 39.99078 Å^3
• 极化表面积: 54.26 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: 2.04
• LOG S: -3.61
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7