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

• ChemBase编号: 421252
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(c2c(c(nc(c3cn(nc3)C)c2C)N)C#N)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1c(C#N)c(N)nc(c1C)c1cnn(c1)C)C
• InChI: InChI=1S/C18H19N7/c1-5-6-25-10-15(12(3)23-25)16-11(2)17(13-8-21-24(4)9-13)22-18(20)14(16)7-19/h5,8-10H,1,6H2,2-4H3,(H2,20,22)
• InChIKey: ODGXAFMDMCFUJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.9948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2886758
• LogD (pH = 7.4): 2.2892563
• Log P: 2.2892637
• 摩尔折射率: 121.1392 cm^3
• 极化性: 38.5275 Å^3
• 极化表面积: 98.34 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: 2.67
• LOG S: -4.18
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 4