2-amino-4-[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-6-(thiophen-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 329681
• 分子式: C17H15N5S
• 平均质量: 321.3995
• 单一同位素质量: 321.10481651
• SMILES: c1(c2c(c(nc(c2)c2cscc2)N)C#N)c(n(nc1)CC=C)C
• Canonical SMILES: C=CCn1ncc(c1C)c1cc(nc(c1C#N)N)c1ccsc1
• InChI: InChI=1S/C17H15N5S/c1-3-5-22-11(2)15(9-20-22)13-7-16(12-4-6-23-10-12)21-17(19)14(13)8-18/h3-4,6-7,9-10H,1,5H2,2H3,(H2,19,21)
• InChIKey: FTTTWUMBSJEZND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-6-(thiophen-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-6-(thiophen-3-yl)pyridine-3-carbonitrile
• 别名: 4-(1-allyl-5-methyl-1H-pyrazol-4-yl)-2-amino-6-(3-thienyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.150455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1962874
• LogD (pH = 7.4): 3.1966112
• Log P: 3.1966155
• 摩尔折射率: 104.8586 cm^3
• 极化性: 36.84617 Å^3
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.0
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 4