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

• ChemBase编号: 591634
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c(c2cc(Cn3ncnc3)c(cc2)OC)c2c(nc1N)CCCC2)C#N
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)c1c(C#N)c(N)nc2c1CCCC2
• InChI: InChI=1S/C20H20N6O/c1-27-18-7-6-13(8-14(18)10-26-12-23-11-24-26)19-15-4-2-3-5-17(15)25-20(22)16(19)9-21/h6-8,11-12H,2-5,10H2,1H3,(H2,22,25)
• InChIKey: CVFLMUMELLFCPC-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]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-amino-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6151001
• LogD (pH = 7.4): 2.658161
• Log P: 2.6587389
• 摩尔折射率: 115.9845 cm^3
• 极化性: 39.626087 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: 3.23
• LOG S: -4.85
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 4