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

• ChemBase编号: 782441
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(nn2c(c1)CN(C(=O)c1sc(cc1)C1NCCC1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C18H22N4O3S/c1-25-18(24)14-10-12-11-21(8-3-9-22(12)20-14)17(23)16-6-5-15(26-16)13-4-2-7-19-13/h5-6,10,13,19H,2-4,7-9,11H2,1H3
• InChIKey: UUFMRRJDVAFGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(5-pyrrolidin-2-yl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6725934
• LogD (pH = 7.4): -0.5293685
• Log P: 1.4905688
• 摩尔折射率: 110.0062 cm^3
• 极化性: 37.533726 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 1.04
• LOG S: -2.82
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4