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

• ChemBase编号: 506311
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(OCO3)cc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)11-23-6-3-7-24-17(12-23)9-16(22-24)10-21-20(25)15-4-5-18-19(8-15)27-13-26-18/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,21,25)
• InChIKey: WKVDKCRDHFJWEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.414041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96608186
• LogD (pH = 7.4): 0.7873176
• Log P: 1.8987366
• 摩尔折射率: 113.8546 cm^3
• 极化性: 39.325138 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.34
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5