2-{3-[2-amino-3-cyano-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]phenoxy}acetamide

• ChemBase编号: 431037
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(c2nc(c(c(c2)c2cc(OCC(=O)N)ccc2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OCC(=O)N)c1c(C)n[nH]c1C
• InChI: InChI=1S/C19H18N6O2/c1-10-18(11(2)25-24-10)16-7-14(15(8-20)19(22)23-16)12-4-3-5-13(6-12)27-9-17(21)26/h3-7H,9H2,1-2H3,(H2,21,26)(H2,22,23)(H,24,25)
• InChIKey: LVTLVDADAMLANW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-amino-3-cyano-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[2-amino-3-cyano-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]phenoxy}acetamide
• 别名: 2-{3-[2-amino-3-cyano-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.14011
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2044141
• LogD (pH = 7.4): 1.2059673
• Log P: 1.2059871
• 摩尔折射率: 102.3356 cm^3
• 极化性: 40.21022 Å^3
• 极化表面积: 143.7 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: 3
• Log P: 2.23
• LOG S: -4.01
• 极化表面积: 143.7 Å^2
• 可自由旋转的化学键: 5