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

• ChemBase编号: 482601
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCn2c(C1)cc(n2)C
• InChI: InChI=1S/C19H21N3O2/c1-12-5-6-16-14(3)18(24-17(16)9-12)19(23)21-7-4-8-22-15(11-21)10-13(2)20-22/h5-6,9-10H,4,7-8,11H2,1-3H3
• InChIKey: JXTYZQWCKATIRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• IUPAC传统名: 5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• 别名: 5-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4685614
• LogD (pH = 7.4): 2.4693348
• Log P: 2.4693449
• 摩尔折射率: 104.6122 cm^3
• 极化性: 35.86879 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.11
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 1