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

• ChemBase编号: 669124
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C21H25N5O/c22-12-17-5-1-2-6-18(17)14-25-9-4-10-26-20(15-25)11-19(24-26)13-23-21(27)16-7-3-8-16/h1-2,5-6,11,16H,3-4,7-10,13-15H2,(H,23,27)
• InChIKey: LUEOBWGEAXFKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-cyanophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(2-cyanophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(2-cyanobenzyl)-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: 13.796347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.024182
• LogD (pH = 7.4): 1.9398195
• Log P: 1.9819597
• 摩尔折射率: 116.0074 cm^3
• 极化性: 40.00485 Å^3
• 极化表面积: 73.95 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: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.48
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 5