2-amino-4-(4-chloro-1-methyl-1H-indazol-3-yl)-6-(2-hydroxypropan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 474170
• 分子式: C17H16ClN5O
• 平均质量: 341.79484
• 单一同位素质量: 341.10433784
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1c(c(nc(c1)C(O)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1nn(c2c1c(Cl)ccc2)C)C(O)(C)C
• InChI: InChI=1S/C17H16ClN5O/c1-17(2,24)13-7-9(10(8-19)16(20)21-13)15-14-11(18)5-4-6-12(14)23(3)22-15/h4-7,24H,1-3H3,(H2,20,21)
• InChIKey: WRICBZDSNYQZQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-chloro-1-methyl-1H-indazol-3-yl)-6-(2-hydroxypropan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-chloro-1-methylindazol-3-yl)-6-(2-hydroxypropan-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(4-chloro-1-methyl-1H-indazol-3-yl)-6-(1-hydroxy-1-methylethyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.899495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7766488
• LogD (pH = 7.4): 2.7767107
• Log P: 2.7767117
• 摩尔折射率: 104.9376 cm^3
• 极化性: 37.45228 Å^3
• 极化表面积: 100.75 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: 2
• Log P: 2.8
• LOG S: -4.35
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 2