methyl 4-{6-amino-5-cyano-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridin-2-yl}-5-methylfuran-2-carboxylate

• ChemBase编号: 381415
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(c2nc(c(c(c3cn(nc3)CC=C)c2)C#N)N)cc(oc1C)C(=O)OC
• Canonical SMILES: C=CCn1ncc(c1)c1cc(nc(c1C#N)N)c1cc(oc1C)C(=O)OC
• InChI: InChI=1S/C19H17N5O3/c1-4-5-24-10-12(9-22-24)14-6-16(23-18(21)15(14)8-20)13-7-17(19(25)26-3)27-11(13)2/h4,6-7,9-10H,1,5H2,2-3H3,(H2,21,23)
• InChIKey: OIPFHPVQHWOEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{6-amino-5-cyano-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridin-2-yl}-5-methylfuran-2-carboxylate
• IUPAC传统名: methyl 4-{6-amino-5-cyano-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]pyridin-2-yl}-5-methylfuran-2-carboxylate
• 别名: methyl 4-[4-(1-allyl-1H-pyrazol-4-yl)-6-amino-5-cyanopyridin-2-yl]-5-methyl-2-furoate

理论计算性质

JChem

• Acid pKa: 19.097818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4798093
• LogD (pH = 7.4): 2.4798958
• Log P: 2.479897
• 摩尔折射率: 112.169 cm^3
• 极化性: 39.462524 Å^3
• 极化表面积: 119.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.53
• 极化表面积: 119.96 Å^2
• 可自由旋转的化学键: 6