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

• ChemBase编号: 407024
• 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(n1cncc1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CC(n1cncc1)C)C
• InChI: InChI=1S/C19H30N6O/c1-15(2)12-23-6-4-7-25-18(13-23)10-17(22-25)11-21-19(26)9-16(3)24-8-5-20-14-24/h5,8,10,14-16H,4,6-7,9,11-13H2,1-3H3,(H,21,26)
• InChIKey: LJFOWSGSGXINLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.331707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5393987
• LogD (pH = 7.4): -0.3214415
• Log P: 0.8546973
• 摩尔折射率: 113.8858 cm^3
• 极化性: 39.406265 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: 0.91
• LOG S: -2.59
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7