N-{[5-(2,6-dimethylhept-5-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 465852
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC(CCC=C(C)C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1)CCC=C(C)C
• InChI: InChI=1S/C22H36N4O/c1-17(2)7-4-8-18(3)15-25-11-6-12-26-21(16-25)13-20(24-26)14-23-22(27)19-9-5-10-19/h7,13,18-19H,4-6,8-12,14-16H2,1-3H3,(H,23,27)
• InChIKey: XHHGYLSRHZGJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,6-dimethylhept-5-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[5-(2,6-dimethylhept-5-en-1-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[5-(2,6-dimethylhept-5-en-1-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.319142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60602504
• LogD (pH = 7.4): 2.3787801
• Log P: 3.3054078
• 摩尔折射率: 123.22 cm^3
• 极化性: 43.07948 Å^3
• 极化表面积: 50.16 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.67
• 极化表面积: 50.16 Å^2