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

• ChemBase编号: 449416
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: S(=O)(=O)(N1CC(c2n(c(nn2)Cn2cncc2)C)CCC1)C(C)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)S(=O)(=O)C(C)C)Cn1cncc1
• InChI: InChI=1S/C15H24N6O2S/c1-12(2)24(22,23)21-7-4-5-13(9-21)15-18-17-14(19(15)3)10-20-8-6-16-11-20/h6,8,11-13H,4-5,7,9-10H2,1-3H3
• InChIKey: XAXMQKUKYISMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(propane-2-sulfonyl)piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(propane-2-sulfonyl)piperidine
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -0.9393324
• LogD (pH = 7.4): -0.47457102
• Log P: -0.4138616
• 摩尔折射率: 93.217 cm^3
• 极化性: 35.576057 Å^3
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.09
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4