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

• ChemBase编号: 483914
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1(c(nc(n1)C)c1ccc(c2n[nH]cc2)cc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1ccc(cc1)c1n[nH]cc1)C
• InChI: InChI=1S/C18H22N6/c1-13-20-18(24(22-13)16-8-11-23(2)12-9-16)15-5-3-14(4-6-15)17-7-10-19-21-17/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,19,21)
• InChIKey: ROFCRYYWKSOKHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.780858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6109634
• LogD (pH = 7.4): 1.0660924
• Log P: 2.6218696
• 摩尔折射率: 117.7642 cm^3
• 极化性: 37.839058 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.52
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3