2-amino-4-[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]-6-(furan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 491783
• 分子式: C18H13ClN6O2
• 平均质量: 380.78782
• 单一同位素质量: 380.07885137
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)c1c(c(nc(c1)c1occc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(Cl)n(nc1c1noc(c1)C)C)c1ccco1
• InChI: InChI=1S/C18H13ClN6O2/c1-9-6-13(24-27-9)16-15(17(19)25(2)23-16)10-7-12(14-4-3-5-26-14)22-18(21)11(10)8-20/h3-7H,1-2H3,(H2,21,22)
• InChIKey: DZMVBRAWJJUKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]-6-(furan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-6-(furan-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]-6-(2-furyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.780468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8476946
• LogD (pH = 7.4): 2.847697
• Log P: 2.847697
• 摩尔折射率: 111.6211 cm^3
• 极化性: 40.377857 Å^3
• 极化表面积: 119.69 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: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.33
• 极化表面积: 119.69 Å^2
• 可自由旋转的化学键: 3