2-amino-4-(3-chlorophenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 615604
• 分子式: C17H14ClN5
• 平均质量: 323.77956
• 单一同位素质量: 323.09377315
• SMILES: c1(c2nc(c(c(c2C)c2cc(Cl)ccc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cccc(c1)Cl)C)c1cnn(c1)C
• InChI: InChI=1S/C17H14ClN5/c1-10-15(11-4-3-5-13(18)6-11)14(7-19)17(20)22-16(10)12-8-21-23(2)9-12/h3-6,8-9H,1-2H3,(H2,20,22)
• InChIKey: PLCHEVPWHOJXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-chlorophenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-chlorophenyl)-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3-chlorophenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6022737
• LogD (pH = 7.4): 3.6028214
• Log P: 3.6028283
• 摩尔折射率: 103.2864 cm^3
• 极化性: 36.522476 Å^3
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.07
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2