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

• ChemBase编号: 571134
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(c2c(c(nc(c2)C2CCC2)N)C#N)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1cc(nc(c1C#N)N)C1CCC1)C
• InChI: InChI=1S/C17H19N5/c1-3-7-22-10-15(11(2)21-22)13-8-16(12-5-4-6-12)20-17(19)14(13)9-18/h3,8,10,12H,1,4-7H2,2H3,(H2,19,20)
• InChIKey: WICCGTNIODJWDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.44749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6680942
• LogD (pH = 7.4): 2.6706095
• Log P: 2.6706417
• 摩尔折射率: 99.0221 cm^3
• 极化性: 33.78528 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: 3.66
• LOG S: -4.73
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 4