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

• ChemBase编号: 712147
• 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)CCSCC)CC1)CN1CCCC1)C
• Canonical SMILES: CCSCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H31N5OS/c1-3-25-13-8-17(24)23-11-6-15(7-12-23)18-20-19-16(21(18)2)14-22-9-4-5-10-22/h15H,3-14H2,1-2H3
• InChIKey: KLGHZKXUOQAZTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethylsulfanyl)-1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(ethylsulfanyl)-1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(ethylthio)propanoyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8442446
• LogD (pH = 7.4): 0.5342502
• Log P: 0.6861191
• 摩尔折射率: 105.8536 cm^3
• 极化性: 39.9879 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: 1.72
• LOG S: -3.33
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7