4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propane-1-sulfonyl)piperidine

• ChemBase编号: 374520
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)CCC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)S(=O)(=O)CCC
• InChI: InChI=1S/C17H31N5O2S/c1-3-13-25(23,24)21-11-7-15(8-12-21)17-19-18-16(22(17)4-2)14-20-9-5-6-10-20/h15H,3-14H2,1-2H3
• InChIKey: LDFGLUDTQCKSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propane-1-sulfonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(propane-1-sulfonyl)piperidine
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2906046
• LogD (pH = 7.4): 0.10065602
• Log P: 0.2583121
• 摩尔折射率: 101.7206 cm^3
• 极化性: 39.20765 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.61
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6