4-{[5-({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 514095
• 分子式: C19H23FN6S
• 平均质量: 386.4895232
• 单一同位素质量: 386.16889399
• SMILES: n1(c(nnc1SCc1cn(nc1)c1c(F)cccc1)CC1CCNCC1)C
• Canonical SMILES: Cn1c(SCc2cnn(c2)c2ccccc2F)nnc1CC1CCNCC1
• InChI: InChI=1S/C19H23FN6S/c1-25-18(10-14-6-8-21-9-7-14)23-24-19(25)27-13-15-11-22-26(12-15)17-5-3-2-4-16(17)20/h2-5,11-12,14,21H,6-10,13H2,1H3
• InChIKey: ZCXPCPUNQGAMER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 4-{[5-({[1-(2-fluorophenyl)pyrazol-4-yl]methyl}sulfanyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 4-{[5-({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53698796
• LogD (pH = 7.4): -0.07963808
• Log P: 2.694927
• 摩尔折射率: 109.0452 cm^3
• 极化性: 41.03691 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.77
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6