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

• ChemBase编号: 765904
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H22N6O2/c1-23(12-13-3-5-16-17(9-13)22-26-21-16)18(25)6-4-14-10-15-11-19-7-2-8-24(15)20-14/h3,5,9-10,19H,2,4,6-8,11-12H2,1H3
• InChIKey: GEQIROXEZZHXJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4568071
• LogD (pH = 7.4): -0.8353811
• Log P: 0.43902886
• 摩尔折射率: 108.7731 cm^3
• 极化性: 37.869495 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: 0.2
• LOG S: -3.27
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5