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

• ChemBase编号: 570758
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1c2c(non2)ccc1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1cccc2c1non2
• InChI: InChI=1S/C20H24N6O2/c27-20(14-4-1-5-14)21-11-16-10-17-13-25(8-3-9-26(17)22-16)12-15-6-2-7-18-19(15)24-28-23-18/h2,6-7,10,14H,1,3-5,8-9,11-13H2,(H,21,27)
• InChIKey: XWALQCOMAUHAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,1,3-benzoxadiazol-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[5-(2,1,3-benzoxadiazol-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[5-(2,1,3-benzoxadiazol-4-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: 14.142076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40136912
• LogD (pH = 7.4): 1.1839535
• Log P: 1.4758862
• 摩尔折射率: 116.3626 cm^3
• 极化性: 40.822746 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.38
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5