N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 776096
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C19H23N7O2/c1-12-7-18-21-17(8-13(2)26(18)22-12)19(28)20-10-15-9-16-11-24(14(3)27)5-4-6-25(16)23-15/h7-9H,4-6,10-11H2,1-3H3,(H,20,28)
• InChIKey: ZKPXWEXXQCMQBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.97312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34561557
• LogD (pH = 7.4): -0.34539998
• Log P: -0.3453971
• 摩尔折射率: 125.6995 cm^3
• 极化性: 38.580322 Å^3
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.13
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 3