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

• ChemBase编号: 334889
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2c(C#N)cccc2)CCC1)C
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H23N7/c1-25-19(14-27-10-8-22-15-27)23-24-20(25)18-7-4-9-26(13-18)12-17-6-3-2-5-16(17)11-21/h2-3,5-6,8,10,15,18H,4,7,9,12-14H2,1H3
• InChIKey: LORXIXLGBODPRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 2-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -1.3943304
• LogD (pH = 7.4): 0.78977674
• Log P: 1.3670131
• 摩尔折射率: 106.264 cm^3
• 极化性: 39.383125 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: 0.92
• LOG S: -1.88
• 极化表面积: 75.56 Å^2
• 可自由旋转的化学键: 5