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

• ChemBase编号: 512549
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12n(nc(c1)CNC(=O)c1cc3nn[nH]c3cc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C19H25N7O/c1-13(2)11-25-6-3-7-26-16(12-25)9-15(23-26)10-20-19(27)14-4-5-17-18(8-14)22-24-21-17/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,20,27)(H,21,22,24)
• InChIKey: WGSVCBFBJZQQBN-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}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.025556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2561915
• LogD (pH = 7.4): 0.43940097
• Log P: 0.808119
• 摩尔折射率: 116.0878 cm^3
• 极化性: 40.29085 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.44
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5