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

• ChemBase编号: 501329
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(C#N)cccc2)CC1)C)Cn1nccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H23N7/c1-25-19(15-27-10-4-9-22-27)23-24-20(25)16-7-11-26(12-8-16)14-18-6-3-2-5-17(18)13-21/h2-6,9-10,16H,7-8,11-12,14-15H2,1H3
• InChIKey: WMVXMPKOYUCWHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47223663
• LogD (pH = 7.4): 1.171462
• Log P: 1.5337597
• 摩尔折射率: 117.4699 cm^3
• 极化性: 39.37716 Å^3
• 极化表面积: 75.56 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.12
• 极化表面积: 75.56 Å^2
• 可自由旋转的化学键: 5