2-amino-6-cyclopropyl-4-(1-methyl-3-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 557933
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: c1(c2c(c(nc(c2)C2CC2)N)C#N)c(nn(c1)C)c1ccccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(nc1c1ccccc1)C)C1CC1
• InChI: InChI=1S/C19H17N5/c1-24-11-16(18(23-24)13-5-3-2-4-6-13)14-9-17(12-7-8-12)22-19(21)15(14)10-20/h2-6,9,11-12H,7-8H2,1H3,(H2,21,22)
• InChIKey: ORVGAQRZJCKPPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.430853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3948507
• LogD (pH = 7.4): 3.3965075
• Log P: 3.3965287
• 摩尔折射率: 105.4311 cm^3
• 极化性: 37.66943 Å^3
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.74
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3