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

• ChemBase编号: 706909
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c1(c2nc(c(c(c3cn(nc3)CC=C)c2C)C#N)N)cn(nc1)C
• Canonical SMILES: C=CCn1ncc(c1)c1c(C#N)c(N)nc(c1C)c1cnn(c1)C
• InChI: InChI=1S/C17H17N7/c1-4-5-24-10-12(7-21-24)15-11(2)16(13-8-20-23(3)9-13)22-17(19)14(15)6-18/h4,7-10H,1,5H2,2-3H3,(H2,19,22)
• InChIKey: WYOIMWJAGRGQBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1576831
• LogD (pH = 7.4): 2.1578908
• Log P: 2.1578934
• 摩尔折射率: 116.5477 cm^3
• 极化性: 36.76395 Å^3
• 极化表面积: 98.34 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.68
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 4