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

• ChemBase编号: 572342
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2ccc(C#N)cc2)CCC1)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H21N7O/c1-25-18(13-26-10-8-22-14-26)23-24-19(25)17-3-2-9-27(12-17)20(28)16-6-4-15(11-21)5-7-16/h4-8,10,14,17H,2-3,9,12-13H2,1H3
• InChIKey: XSUVMFSQYASQHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19813764
• LogD (pH = 7.4): 0.6628994
• Log P: 0.7236088
• 摩尔折射率: 106.5931 cm^3
• 极化性: 38.95098 Å^3
• 极化表面积: 92.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.23
• LOG S: -3.32
• 极化表面积: 92.63 Å^2
• 可自由旋转的化学键: 4