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

• ChemBase编号: 691469
• 分子式: C16H15ClN6
• 平均质量: 326.7835
• 单一同位素质量: 326.10467219
• SMILES: c1(c(n(nc1CC)C)Cl)c1c(c(nc(c1)c1c[nH]cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(CC)nn(c1Cl)C)c1c[nH]cc1
• InChI: InChI=1S/C16H15ClN6/c1-3-12-14(15(17)23(2)22-12)10-6-13(9-4-5-20-8-9)21-16(19)11(10)7-18/h4-6,8,20H,3H2,1-2H3,(H2,19,21)
• InChIKey: QAXMQQLTDJEPAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.164017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7159927
• LogD (pH = 7.4): 2.7162051
• Log P: 2.7162077
• 摩尔折射率: 102.2235 cm^3
• 极化性: 36.10049 Å^3
• 极化表面积: 96.31 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: 2
• Log P: 3.07
• LOG S: -4.47
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 3