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

• ChemBase编号: 685088
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: S(=O)(=O)(N1CCC(c2n(c(nn2)CN2CCCC2)CC)CC1)C(C)C
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C17H31N5O2S/c1-4-22-16(13-20-9-5-6-10-20)18-19-17(22)15-7-11-21(12-8-15)25(23,24)14(2)3/h14-15H,4-13H2,1-3H3
• InChIKey: UXIRFZQDQGSIRP-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-2-sulfonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(propane-2-sulfonyl)piperidine
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(isopropylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2443627
• LogD (pH = 7.4): 0.14689787
• Log P: 0.30455396
• 摩尔折射率: 101.7392 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.46
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5