2-methoxy-N-({5-[3-(5-methylfuran-2-yl)butyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 455933
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CCC(c1oc(cc1)C)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C20H30N4O3/c1-15(19-6-5-16(2)27-19)7-10-23-8-4-9-24-18(13-23)11-17(22-24)12-21-20(25)14-26-3/h5-6,11,15H,4,7-10,12-14H2,1-3H3,(H,21,25)
• InChIKey: QQAAUXVLJKWCGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({5-[3-(5-methylfuran-2-yl)butyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-methoxy-N-({5-[3-(5-methylfuran-2-yl)butyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-methoxy-N-({5-[3-(5-methyl-2-furyl)butyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.113347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.641861
• LogD (pH = 7.4): 0.13073799
• Log P: 0.92948025
• 摩尔折射率: 116.2612 cm^3
• 极化性: 40.011097 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.78
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 8