2-amino-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-(furan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 654340
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(c(nn(c1C)CC)C)c1nc(c(c(c1)c1occc1)C#N)N
• Canonical SMILES: CCn1nc(c(c1C)c1nc(N)c(c(c1)c1ccco1)C#N)C
• InChI: InChI=1S/C17H17N5O/c1-4-22-11(3)16(10(2)21-22)14-8-12(15-6-5-7-23-15)13(9-18)17(19)20-14/h5-8H,4H2,1-3H3,(H2,19,20)
• InChIKey: LAVATZDYUJSBNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-(furan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-(furan-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-(2-furyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.86919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2323098
• LogD (pH = 7.4): 2.2333353
• Log P: 2.2333484
• 摩尔折射率: 100.3211 cm^3
• 极化性: 35.134567 Å^3
• 极化表面积: 93.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.73
• 极化表面积: 93.66 Å^2
• 可自由旋转的化学键: 3