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

• ChemBase编号: 640341
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: c1(n(c(nn1)C1CCN(S(=O)(=O)CC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C16H24N6O2S/c1-2-25(23,24)21-10-6-13(7-11-21)16-19-18-15(22(16)14-4-5-14)12-20-9-3-8-17-20/h3,8-9,13-14H,2,4-7,10-12H2,1H3
• InChIKey: KMPKIQCBPCYOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(ethanesulfonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(ethanesulfonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-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): -0.35058665
• LogD (pH = 7.4): -0.3503182
• Log P: -0.35031477
• 摩尔折射率: 107.0915 cm^3
• 极化性: 36.68592 Å^3
• 极化表面积: 85.91 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: 0.34
• LOG S: -3.46
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5