1-(cyclopropanesulfonyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 609112
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: S(=O)(=O)(N1CC(c2n(c(nn2)Cn2c(ncc2)C)C)CCC1)C1CC1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)S(=O)(=O)C1CC1)Cn1ccnc1C
• InChI: InChI=1S/C16H24N6O2S/c1-12-17-7-9-21(12)11-15-18-19-16(20(15)2)13-4-3-8-22(10-13)25(23,24)14-5-6-14/h7,9,13-14H,3-6,8,10-11H2,1-2H3
• InChIKey: FZKRYLSDOLVICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropanesulfonyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-(cyclopropanesulfonyl)-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(cyclopropylsulfonyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-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): -1.6037009
• LogD (pH = 7.4): -0.82091826
• Log P: -0.59861535
• 摩尔折射率: 95.7015 cm^3
• 极化性: 36.618088 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: -0.05
• LOG S: -3.12
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4