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

• ChemBase编号: 380615
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2nn3c(c2)CNCCC3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H26N6O/c1-15-10-16(2)27(24-15)14-17-4-6-18(7-5-17)21(28)23-12-19-11-20-13-22-8-3-9-26(20)25-19/h4-7,10-11,22H,3,8-9,12-14H2,1-2H3,(H,23,28)
• InChIKey: DUMSZIHEWXYMOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.849201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7569125
• LogD (pH = 7.4): -0.12567994
• Log P: 1.1314167
• 摩尔折射率: 132.306 cm^3
• 极化性: 41.167038 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: 0.91
• LOG S: -2.74
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5