methyl 4-[2-amino-3-cyano-6-(indolizin-2-yl)pyridin-4-yl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 597756
• 分子式: C19H14N6O2
• 平均质量: 358.35346
• 单一同位素质量: 358.11782372
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc(c2cn3c(c2)cccc3)c1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]nc1C(=O)OC)c1cc2n(c1)cccc2
• InChI: InChI=1S/C19H14N6O2/c1-27-19(26)17-15(9-22-24-17)13-7-16(23-18(21)14(13)8-20)11-6-12-4-2-3-5-25(12)10-11/h2-7,9-10H,1H3,(H2,21,23)(H,22,24)
• InChIKey: DOBPPCUDAUOMNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-amino-3-cyano-6-(indolizin-2-yl)pyridin-4-yl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-[2-amino-3-cyano-6-(indolizin-2-yl)pyridin-4-yl]-1H-pyrazole-3-carboxylate
• 别名: methyl 4-(2-amino-3-cyano-6-indolizin-2-ylpyridin-4-yl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.172258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1874502
• LogD (pH = 7.4): 2.186799
• Log P: 2.1875274
• 摩尔折射率: 101.9604 cm^3
• 极化性: 40.09325 Å^3
• 极化表面积: 122.09 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: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.36
• 极化表面积: 122.09 Å^2
• 可自由旋转的化学键: 4