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

• ChemBase编号: 504718
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2Cc3n(nc(c3)C)CCC2)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)N1CCCn2c(C1)cc(n2)C)C
• InChI: InChI=1S/C20H23N5O/c1-14-11-16(3)25(22-14)18-7-5-17(6-8-18)20(26)23-9-4-10-24-19(13-23)12-15(2)21-24/h5-8,11-12H,4,9-10,13H2,1-3H3
• InChIKey: VNKDBIYTCXBNNO-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)-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)pyrazole
• 别名: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)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): 1.7780294
• LogD (pH = 7.4): 1.7801011
• Log P: 1.7801275
• 摩尔折射率: 113.9141 cm^3
• 极化性: 38.55729 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.15
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2