3,5-dimethyl-1-[(4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}phenyl)methyl]-1H-pyrazole

• ChemBase编号: 442167
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12n(nc(c1)C)CCCN(C(=O)c1ccc(Cn3nc(cc3C)C)cc1)C2
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)N1CCCn2c(C1)cc(n2)C)C
• InChI: InChI=1S/C21H25N5O/c1-15-11-17(3)26(23-15)13-18-5-7-19(8-6-18)21(27)24-9-4-10-25-20(14-24)12-16(2)22-25/h5-8,11-12H,4,9-10,13-14H2,1-3H3
• InChIKey: ZPHMOCJCUHIDCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[(4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}phenyl)methyl]-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-[(4-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}phenyl)methyl]pyrazole
• 别名: 5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8430907
• LogD (pH = 7.4): 1.8465973
• Log P: 1.8466421
• 摩尔折射率: 129.0684 cm^3
• 极化性: 39.641853 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.96
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3