methyl 2-{2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}acetate

• ChemBase编号: 383998
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c12n(nc(c1)CCC(=O)N1CCN(CC1)C)CCCN(C2)CC(=O)OC
• Canonical SMILES: COC(=O)CN1CCCn2c(C1)cc(n2)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H29N5O3/c1-20-8-10-22(11-9-20)17(24)5-4-15-12-16-13-21(14-18(25)26-2)6-3-7-23(16)19-15/h12H,3-11,13-14H2,1-2H3
• InChIKey: QWRIORDVSGPZSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6453795
• LogD (pH = 7.4): -0.94962573
• Log P: -0.7814221
• 摩尔折射率: 110.2822 cm^3
• 极化性: 38.274624 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.05
• LOG S: -3.12
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6