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

• ChemBase编号: 491000
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)CC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C16H24N6O2S/c1-2-25(23,24)21-8-5-13(6-9-21)16-19-18-15(22(16)14-3-4-14)11-20-10-7-17-12-20/h7,10,12-14H,2-6,8-9,11H2,1H3
• InChIKey: NEJSHXKXONQZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(ethanesulfonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(ethanesulfonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-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): -1.1984235
• LogD (pH = 7.4): -0.7336777
• Log P: -0.6729688
• 摩尔折射率: 96.0396 cm^3
• 极化性: 36.691948 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: -0.03
• LOG S: -3.14
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5