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

• ChemBase编号: 424649
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(nnnc1)C(C(=O)NCc1nn2c(c1)CNCCC2)Cc1ccccc1
• Canonical SMILES: O=C(C(n1cnnn1)Cc1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H22N8O/c27-18(20-11-15-10-16-12-19-7-4-8-25(16)22-15)17(26-13-21-23-24-26)9-14-5-2-1-3-6-14/h1-3,5-6,10,13,17,19H,4,7-9,11-12H2,(H,20,27)
• InChIKey: VIZLBGIHCVGDRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.086033
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8124583
• LogD (pH = 7.4): -1.1839641
• Log P: 0.07310889
• 摩尔折射率: 124.4667 cm^3
• 极化性: 38.065666 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: -0.14
• LOG S: -3.06
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6