2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 398674
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(nc(c(c1C)CC(=O)NCc1nn2c(c1)CNCCC2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C21H26N6O/c1-15-20(16(2)27(24-15)18-7-4-3-5-8-18)12-21(28)23-13-17-11-19-14-22-9-6-10-26(19)25-17/h3-5,7-8,11,22H,6,9-10,12-14H2,1-2H3,(H,23,28)
• InChIKey: DYPSRXWDKHPEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.104342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8414032
• LogD (pH = 7.4): -0.21201879
• Log P: 1.0450674
• 摩尔折射率: 121.2031 cm^3
• 极化性: 42.13959 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.52
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5