N-({5-[(4-methoxy-3-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 551936
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C22H30N4O2/c1-16-11-17(7-8-21(16)28-2)14-25-9-4-10-26-20(15-25)12-19(24-26)13-23-22(27)18-5-3-6-18/h7-8,11-12,18H,3-6,9-10,13-15H2,1-2H3,(H,23,27)
• InChIKey: YIHUCBOWXCDSKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.147175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5129727
• LogD (pH = 7.4): 2.1406221
• Log P: 2.4816136
• 摩尔折射率: 121.7902 cm^3
• 极化性: 42.457504 Å^3
• 极化表面积: 59.39 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: 1.37
• LOG S: -3.16
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6