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

• ChemBase编号: 864549
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)c1c(c(nc(c1)C(C)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(Cl)n(nc1c1noc(c1)C)C)C(C)(C)C
• InChI: InChI=1S/C18H19ClN6O/c1-9-6-12(24-26-9)15-14(16(19)25(5)23-15)10-7-13(18(2,3)4)22-17(21)11(10)8-20/h6-7H,1-5H3,(H2,21,22)
• InChIKey: XFYVFCAMSHXOOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.353607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6847742
• LogD (pH = 7.4): 3.6852748
• Log P: 3.6852813
• 摩尔折射率: 112.7599 cm^3
• 极化性: 39.84016 Å^3
• 极化表面积: 106.55 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: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.76
• 极化表面积: 106.55 Å^2
• 可自由旋转的化学键: 3