N-{[5-(2H-1,3-benzodioxol-5-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 718619
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N4O3/c26-21(16-3-1-4-16)22-11-17-10-18-13-24(7-2-8-25(18)23-17)12-15-5-6-19-20(9-15)28-14-27-19/h5-6,9-10,16H,1-4,7-8,11-14H2,(H,22,26)
• InChIKey: GSEWOTPDOHQPBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.015879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11585741
• LogD (pH = 7.4): 1.4633623
• Log P: 1.749097
• 摩尔折射率: 116.0527 cm^3
• 极化性: 40.651356 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: 0.86
• LOG S: -2.72
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5