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

• ChemBase编号: 455893
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(ccs1)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1sccc1C
• InChI: InChI=1S/C15H17N3O3S/c1-10-4-7-22-13(10)14(19)17-5-3-6-18-11(9-17)8-12(16-18)15(20)21-2/h4,7-8H,3,5-6,9H2,1-2H3
• InChIKey: OPLRQAWWAFTKCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(3-methylthiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(3-methylthiophene-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(3-methyl-2-thienyl)carbonyl]-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8476372
• LogD (pH = 7.4): 1.8476374
• Log P: 1.8476374
• 摩尔折射率: 94.8041 cm^3
• 极化性: 31.1507 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.02
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3