methyl 5-[(4-methylphenyl)methanesulfonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 845040
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)OC)CCC1)Cc1ccc(cc1)C
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)S(=O)(=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H21N3O4S/c1-13-4-6-14(7-5-13)12-25(22,23)19-8-3-9-20-15(11-19)10-16(18-20)17(21)24-2/h4-7,10H,3,8-9,11-12H2,1-2H3
• InChIKey: YULORCNGKQERGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-methylphenyl)methanesulfonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-methylphenyl)methanesulfonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(4-methylbenzyl)sulfonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4522825
• LogD (pH = 7.4): 1.4522827
• Log P: 1.4522827
• 摩尔折射率: 105.5811 cm^3
• 极化性: 36.764584 Å^3
• 极化表面积: 81.5 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.58
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 4