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

• ChemBase编号: 671223
• 分子式: C16H15ClN6S
• 平均质量: 358.8485
• 单一同位素质量: 358.07674319
• SMILES: c1(c(n(nc1CC)C)Cl)c1c(c(nc(c2c(ncs2)C)c1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(CC)nn(c1Cl)C)c1scnc1C
• InChI: InChI=1S/C16H15ClN6S/c1-4-11-13(15(17)23(3)22-11)9-5-12(14-8(2)20-7-24-14)21-16(19)10(9)6-18/h5,7H,4H2,1-3H3,(H2,19,21)
• InChIKey: NTMRPZVKQPBEND-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-(4-methyl-1,3-thiazol-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-6-(4-methyl-1,3-thiazol-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-6-(4-methyl-1,3-thiazol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.897144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4229403
• LogD (pH = 7.4): 2.4231894
• Log P: 2.4231927
• 摩尔折射率: 107.0487 cm^3
• 极化性: 37.935028 Å^3
• 极化表面积: 93.41 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.83
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 3