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

• ChemBase编号: 844120
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1c([nH]nc1C)C1CN(Cc2cc(Cn3nccc3)ccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H24N6/c1-15-21-19(23-22-15)18-7-3-9-24(14-18)12-16-5-2-6-17(11-16)13-25-10-4-8-20-25/h2,4-6,8,10-11,18H,3,7,9,12-14H2,1H3,(H,21,22,23)
• InChIKey: CTTZYFUCAWOEKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.441163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4105784
• LogD (pH = 7.4): 1.3138366
• Log P: 2.5636623
• 摩尔折射率: 111.6855 cm^3
• 极化性: 37.535362 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.68
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5