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

• ChemBase编号: 725004
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: S(=O)(=O)(N1CCC(c2n(c(nn2)CN2CCCC2)CC)CC1)C1CC1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)S(=O)(=O)C1CC1)CN1CCCC1
• InChI: InChI=1S/C17H29N5O2S/c1-2-22-16(13-20-9-3-4-10-20)18-19-17(22)14-7-11-21(12-8-14)25(23,24)15-5-6-15/h14-15H,2-13H2,1H3
• InChIKey: ONCGFSVDMOXEHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5521812
• LogD (pH = 7.4): -0.16092058
• Log P: -0.003264484
• 摩尔折射率: 99.783 cm^3
• 极化性: 38.4882 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: 1.33
• LOG S: -2.01
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5