N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide

• ChemBase编号: 628250
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12n(nc(c1)CNC(=O)C1Cc3c(CC1)cccc3)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C21H26N4O2/c1-15(26)24-9-4-10-25-20(14-24)12-19(23-25)13-22-21(27)18-8-7-16-5-2-3-6-17(16)11-18/h2-3,5-6,12,18H,4,7-11,13-14H2,1H3,(H,22,27)
• InChIKey: DNPZHXKOAAESEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.176665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2754816
• LogD (pH = 7.4): 1.2755096
• Log P: 1.2755101
• 摩尔折射率: 115.0806 cm^3
• 极化性: 39.781162 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.73
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3