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

• ChemBase编号: 746390
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12n(nc(c1)CNC(=O)CC(n1nccc1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CC(n1cccn1)C)C
• InChI: InChI=1S/C19H30N6O/c1-15(2)13-23-7-5-9-25-18(14-23)11-17(22-25)12-20-19(26)10-16(3)24-8-4-6-21-24/h4,6,8,11,15-16H,5,7,9-10,12-14H2,1-3H3,(H,20,26)
• InChIKey: WDRQXPWBMVUKGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.286979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6875958
• LogD (pH = 7.4): 0.065927684
• Log P: 1.1773514
• 摩尔折射率: 124.9377 cm^3
• 极化性: 39.400486 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.39
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7