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

• ChemBase编号: 368673
• 分子式: C18H21ClN6
• 平均质量: 356.85254
• 单一同位素质量: 356.15162238
• SMILES: n1c([nH]nc1C)C1CCN(Cc2cn(nc2)c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)CN1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C18H21ClN6/c1-13-21-18(23-22-13)15-5-7-24(8-6-15)11-14-10-20-25(12-14)17-4-2-3-16(19)9-17/h2-4,9-10,12,15H,5-8,11H2,1H3,(H,21,22,23)
• InChIKey: FLWVLECZIUZGRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.644951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57044786
• LogD (pH = 7.4): 2.3479233
• Log P: 3.0660896
• 摩尔折射率: 101.49 cm^3
• 极化性: 38.316017 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.54
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4