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

• ChemBase编号: 550143
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c1(c2c(c(nc(c2)c2[nH]ccc2)N)C#N)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1cc(nc(c1C#N)N)c1[nH]ccc1)C
• InChI: InChI=1S/C17H16N6/c1-3-7-23-10-14(11(2)22-23)12-8-16(15-5-4-6-20-15)21-17(19)13(12)9-18/h3-6,8,10,20H,1,7H2,2H3,(H2,19,21)
• InChIKey: JHFQWUYXABFCBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.422824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3472753
• LogD (pH = 7.4): 2.34786
• Log P: 2.3478675
• 摩尔折射率: 101.8309 cm^3
• 极化性: 35.917416 Å^3
• 极化表面积: 96.31 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: 2
• Log P: 2.74
• LOG S: -4.03
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 4