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

• ChemBase编号: 771201
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(C#N)cccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C19H22N8/c1-25-18(12-27-14-21-13-22-27)23-24-19(25)15-6-8-26(9-7-15)11-17-5-3-2-4-16(17)10-20/h2-5,13-15H,6-9,11-12H2,1H3
• InChIKey: DIHZINZJVTXEIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 2-({4-[4-methyl-5-(1H-1,2,4-triazol-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1576856
• LogD (pH = 7.4): 0.48561516
• Log P: 0.84724003
• 摩尔折射率: 116.644 cm^3
• 极化性: 38.50315 Å^3
• 极化表面积: 88.45 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: 6
• 质子供体: 0
• Log P: 0.17
• LOG S: -2.56
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 5