methyl 2-{2-[2-(cyclopropylcarbamoyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}acetate

• ChemBase编号: 601319
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)CC(=O)OC
• Canonical SMILES: COC(=O)CN1CCCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C16H24N4O3/c1-23-16(22)11-19-7-2-8-20-14(10-19)9-13(18-20)5-6-15(21)17-12-3-4-12/h9,12H,2-8,10-11H2,1H3,(H,17,21)
• InChIKey: PWAYHNQXWQWEKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[2-(cyclopropylcarbamoyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}acetate
• IUPAC传统名: methyl 2-{2-[2-(cyclopropylcarbamoyl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}acetate
• 别名: methyl [2-[3-(cyclopropylamino)-3-oxopropyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]acetate

理论计算性质

JChem

• Acid pKa: 15.498705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6856055
• LogD (pH = 7.4): -0.39203647
• Log P: -0.38665318
• 摩尔折射率: 96.5466 cm^3
• 极化性: 33.077007 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.46
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7