N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 540136
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1nn2c(c1)CN(CCC2)C(C)C
• InChI: InChI=1S/C20H26N6O/c1-14(2)24-7-4-8-26-17(13-24)9-18(23-26)20(27)21-10-16-12-25-11-15(3)5-6-19(25)22-16/h5-6,9,11-12,14H,4,7-8,10,13H2,1-3H3,(H,21,27)
• InChIKey: LJVNGJJZJPTAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.882632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2794634
• LogD (pH = 7.4): 1.0849313
• Log P: 1.4901582
• 摩尔折射率: 118.0585 cm^3
• 极化性: 39.73972 Å^3
• 极化表面积: 67.46 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: 1
• Log P: 1.72
• LOG S: -3.34
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 4