N-cyclopropyl-5-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 509801
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(nn2c(c1)CN(Cc1c(=O)[nH]c3c(c1)cc(cc3C)C)CC2)C(=O)NC1CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C22H25N5O2/c1-13-7-14(2)20-15(8-13)9-16(21(28)24-20)11-26-5-6-27-18(12-26)10-19(25-27)22(29)23-17-3-4-17/h7-10,17H,3-6,11-12H2,1-2H3,(H,23,29)(H,24,28)
• InChIKey: ZYRGVHRPHUFEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.790005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9162138
• LogD (pH = 7.4): 2.267109
• Log P: 2.2740517
• 摩尔折射率: 125.459 cm^3
• 极化性: 41.8083 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.18
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4