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

• ChemBase编号: 587378
• 分子式: C17H28N8O
• 平均质量: 360.45722
• 单一同位素质量: 360.23860756
• SMILES: c12n(nc(c1)CNC(=O)CCn1nnnc1C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CCn1nnnc1C)C
• InChI: InChI=1S/C17H28N8O/c1-13(2)11-23-6-4-7-25-16(12-23)9-15(20-25)10-18-17(26)5-8-24-14(3)19-21-22-24/h9,13H,4-8,10-12H2,1-3H3,(H,18,26)
• InChIKey: IRDWITPANCQTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide
• 别名: N-[(5-isobutyl-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: 14.109393
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0293746
• LogD (pH = 7.4): -1.2759752
• Log P: -0.16455314
• 摩尔折射率: 123.5328 cm^3
• 极化性: 37.61336 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.53
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7