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

• ChemBase编号: 750182
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(c(nnn1)CNC(=O)CCc1nn2c(c1)CNCCC2)c1ccccc1
• Canonical SMILES: O=C(NCc1nnnn1c1ccccc1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H22N8O/c27-18(8-7-14-11-16-12-19-9-4-10-25(16)22-14)20-13-17-21-23-24-26(17)15-5-2-1-3-6-15/h1-3,5-6,11,19H,4,7-10,12-13H2,(H,20,27)
• InChIKey: RRZKLKZXAGPFHY-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 13.18968
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9199142
• LogD (pH = 7.4): -1.2984885
• Log P: -0.024079101
• 摩尔折射率: 114.0615 cm^3
• 极化性: 38.723736 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.08
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6