methyl 3-{4-[2-amino-3-cyano-5-methyl-6-(5-methylfuran-2-yl)pyridin-4-yl]-1H-pyrazol-1-yl}propanoate

• ChemBase编号: 739736
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(c2c(c(nc(c2C)c2oc(cc2)C)N)C#N)cn(nc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1ncc(c1)c1c(C#N)c(N)nc(c1C)c1ccc(o1)C
• InChI: InChI=1S/C19H19N5O3/c1-11-4-5-15(27-11)18-12(2)17(14(8-20)19(21)23-18)13-9-22-24(10-13)7-6-16(25)26-3/h4-5,9-10H,6-7H2,1-3H3,(H2,21,23)
• InChIKey: KZYDRSYHQDHAAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-[2-amino-3-cyano-5-methyl-6-(5-methylfuran-2-yl)pyridin-4-yl]-1H-pyrazol-1-yl}propanoate
• IUPAC传统名: methyl 3-{4-[2-amino-3-cyano-5-methyl-6-(5-methylfuran-2-yl)pyridin-4-yl]pyrazol-1-yl}propanoate
• 别名: methyl 3-{4-[2-amino-3-cyano-5-methyl-6-(5-methyl-2-furyl)pyridin-4-yl]-1H-pyrazol-1-yl}propanoate

理论计算性质

JChem

• Acid pKa: 19.8221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1194193
• LogD (pH = 7.4): 2.1194808
• Log P: 2.1194818
• 摩尔折射率: 111.5753 cm^3
• 极化性: 39.64672 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: 3.27
• LOG S: -4.92
• 极化表面积: 119.96 Å^2
• 可自由旋转的化学键: 6