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

• ChemBase编号: 609774
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c2c(c(nc(c2)c2cc(c(cc2)O)OC)N)C#N)c(n(nc1)CC=C)C
• Canonical SMILES: C=CCn1ncc(c1C)c1cc(nc(c1C#N)N)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H19N5O2/c1-4-7-25-12(2)16(11-23-25)14-9-17(24-20(22)15(14)10-21)13-5-6-18(26)19(8-13)27-3/h4-6,8-9,11,26H,1,7H2,2-3H3,(H2,22,24)
• InChIKey: XNGGTYXWRRSKKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.998966
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.954285
• LogD (pH = 7.4): 2.944207
• Log P: 2.9549367
• 摩尔折射率: 116.1969 cm^3
• 极化性: 41.30358 Å^3
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.53
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 5