1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2-(2-phenylethyl)pyrrolidine

• ChemBase编号: 538357
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1C(CCc2ccccc2)CCC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCCC1CCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-23-12-6-14-25-19(16-23)15-20(22-25)21(26)24-13-5-9-18(24)11-10-17-7-3-2-4-8-17/h2-4,7-8,15,18H,5-6,9-14,16H2,1H3
• InChIKey: SHUTUJMACUPLEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2-(2-phenylethyl)pyrrolidine
• IUPAC传统名: 1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2-(2-phenylethyl)pyrrolidine
• 别名: 5-methyl-2-{[2-(2-phenylethyl)pyrrolidin-1-yl]carbonyl}-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): 1.2291636
• LogD (pH = 7.4): 2.606631
• Log P: 2.7580488
• 摩尔折射率: 115.9576 cm^3
• 极化性: 39.815975 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4