3-({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: 353342
• 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(Cc2cc(C#N)ccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C19H22N8/c1-25-18(12-27-14-21-13-22-27)23-24-19(25)17-5-7-26(8-6-17)11-16-4-2-3-15(9-16)10-20/h2-4,9,13-14,17H,5-8,11-12H2,1H3
• InChIKey: AZZDOQTUOVIUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({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: 3-({4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 3-({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): -1.7934462
• LogD (pH = 7.4): -0.018726014
• Log P: 0.84724003
• 摩尔折射率: 116.644 cm^3
• 极化性: 38.50283 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