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

• ChemBase编号: 755875
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(CC(=O)NCc1nn2c(c1)CNCCC2)C
• Canonical SMILES: O=C(CC(n1nc(c(c1C)C(=O)C)C)C)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H28N6O2/c1-12(25-14(3)19(15(4)26)13(2)22-25)8-18(27)21-10-16-9-17-11-20-6-5-7-24(17)23-16/h9,12,20H,5-8,10-11H2,1-4H3,(H,21,27)
• InChIKey: UWKYRMKHSASTJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4475784
• LogD (pH = 7.4): -1.8185031
• Log P: -0.5614208
• 摩尔折射率: 126.0428 cm^3
• 极化性: 39.322582 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.019906

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.89
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 6