2-(azepan-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: 355548
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c12n(nc(c1)CNC(=O)C(N1CCCCCC1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)C(N1CCCCCC1)C)C
• InChI: InChI=1S/C21H37N5O/c1-17(2)15-24-9-8-12-26-20(16-24)13-19(23-26)14-22-21(27)18(3)25-10-6-4-5-7-11-25/h13,17-18H,4-12,14-16H2,1-3H3,(H,22,27)
• InChIKey: RDMFABRGCPQCMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9737015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3478503
• LogD (pH = 7.4): 0.17949939
• Log P: 2.1765263
• 摩尔折射率: 122.0831 cm^3
• 极化性: 43.002304 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.05
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6