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

• ChemBase编号: 686668
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(C2)CC(=O)OC
• Canonical SMILES: COC(=O)CN1CCCn2c(C1)cc(n2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C18H28N4O3/c1-25-18(24)13-21-9-4-10-22-16(12-21)11-15(20-22)7-8-17(23)19-14-5-2-3-6-14/h11,14H,2-10,12-13H2,1H3,(H,19,23)
• InChIKey: VOVVJRQVJPSFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[2-(cyclopentylcarbamoyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}acetate
• IUPAC传统名: methyl 2-{2-[2-(cyclopentylcarbamoyl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}acetate
• 别名: methyl [2-[3-(cyclopentylamino)-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: 15.609959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20353176
• LogD (pH = 7.4): 0.49710086
• Log P: 0.50248414
• 摩尔折射率: 105.7486 cm^3
• 极化性: 36.745304 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: 0.68
• LOG S: -2.32
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7