2-amino-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile

• ChemBase编号: 829147
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c(c2cc(Cn3ncnc3)c(cc2)OC)c2c(nc1N)CCCCC2)C#N
• Canonical SMILES: COc1ccc(cc1Cn1ncnc1)c1c2CCCCCc2nc(c1C#N)N
• InChI: InChI=1S/C21H22N6O/c1-28-19-8-7-14(9-15(19)11-27-13-24-12-25-27)20-16-5-3-2-4-6-18(16)26-21(23)17(20)10-22/h7-9,12-13H,2-6,11H2,1H3,(H2,23,26)
• InChIKey: GZWFTJHIVZHWGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0596542
• LogD (pH = 7.4): 3.1027296
• Log P: 3.1033077
• 摩尔折射率: 120.5855 cm^3
• 极化性: 41.468777 Å^3
• 极化表面积: 102.64 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: 1
• Log P: 3.79
• LOG S: -5.43
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 4