4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(ethanesulfonyl)piperidine

• ChemBase编号: 347142
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)CC)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C17H29N5O2S/c1-2-25(23,24)21-11-7-14(8-12-21)17-19-18-16(22(17)15-5-6-15)13-20-9-3-4-10-20/h14-15H,2-13H2,1H3
• InChIKey: YCAWULWZQCEAMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(ethanesulfonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(ethanesulfonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(ethylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7127249
• LogD (pH = 7.4): -0.3157735
• Log P: -0.1554537
• 摩尔折射率: 99.6592 cm^3
• 极化性: 38.487972 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: 0.94
• LOG S: -1.67
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5