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

• ChemBase编号: 684750
• 分子式: C18H26N8O2
• 平均质量: 386.45144
• 单一同位素质量: 386.21787211
• SMILES: c12n(nc(c1)CNC(=O)CCn1nnnc1C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(CCn1nnnc1C)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H26N8O2/c1-13-20-22-23-25(13)9-6-17(27)19-11-15-10-16-12-24(7-3-8-26(16)21-15)18(28)14-4-2-5-14/h10,14H,2-9,11-12H2,1H3,(H,19,27)
• InChIKey: ULBUGJBFLVQOMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.853958
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.95762634
• LogD (pH = 7.4): -0.9575976
• Log P: -0.9575971
• 摩尔折射率: 126.06 cm^3
• 极化性: 38.548622 Å^3
• 极化表面积: 110.83 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: 1
• Log P: -1.67
• LOG S: -1.9
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 6