ethyl 2-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase编号: 386935
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c12n(nc(c1)CN1CCN(C(=O)C)CCC1)CCCN(C(=O)OCC)C2
• Canonical SMILES: CCOC(=O)N1CCCn2c(C1)cc(n2)CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C18H29N5O3/c1-3-26-18(25)22-8-5-9-23-17(14-22)12-16(19-23)13-20-6-4-7-21(11-10-20)15(2)24/h12H,3-11,13-14H2,1-2H3
• InChIKey: WYUFOCNKTAHGCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC传统名: ethyl 2-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• 别名: ethyl 2-[(4-acetyl-1,4-diazepan-1-yl)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.464111
• LogD (pH = 7.4): -0.5331808
• Log P: -0.4892257
• 摩尔折射率: 110.1286 cm^3
• 极化性: 37.9715 Å^3
• 极化表面积: 70.91 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: 0
• Log P: -0.44
• LOG S: -2.78
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4