1-ethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 406706
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12n(nc(c1)CNC(=O)c1cc(=O)n(cc1)CC)CCCN(C2)CC(C)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-24-9-6-16(10-19(24)26)20(27)21-12-17-11-18-14-23(13-15(2)3)7-5-8-25(18)22-17/h6,9-11,15H,4-5,7-8,12-14H2,1-3H3,(H,21,27)
• InChIKey: OCYQLHGCDZNGML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-oxopyridine-4-carboxamide
• 别名: 1-ethyl-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.294846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1877446
• LogD (pH = 7.4): -0.4343448
• Log P: 0.6770742
• 摩尔折射率: 118.4633 cm^3
• 极化性: 40.364635 Å^3
• 极化表面积: 70.47 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: 0.35
• LOG S: -3.52
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 6