N-cyclopropyl-5-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 854106
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nn2c(c1)CN(CC2)C/C=C/c1c(OC)cccc1)C(=O)NC1CC1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C20H24N4O2/c1-26-19-7-3-2-5-15(19)6-4-10-23-11-12-24-17(14-23)13-18(22-24)20(25)21-16-8-9-16/h2-7,13,16H,8-12,14H2,1H3,(H,21,25)/b6-4+
• InChIKey: AHTIYTQPRMCMDR-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.16796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9560897
• LogD (pH = 7.4): 2.1894689
• Log P: 2.1934276
• 摩尔折射率: 113.6213 cm^3
• 极化性: 38.48297 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.5
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6