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

• ChemBase编号: 353098
• 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)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C21H25N5O/c22-12-16-4-1-5-17(10-16)14-25-8-3-9-26-20(15-25)11-19(24-26)13-23-21(27)18-6-2-7-18/h1,4-5,10-11,18H,2-3,6-9,13-15H2,(H,23,27)
• InChIKey: NYMOHDCGVRDLMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(3-cyanophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(3-cyanophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(3-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: 14.0568075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05765141
• LogD (pH = 7.4): 1.6654334
• Log P: 1.9819597
• 摩尔折射率: 116.0074 cm^3
• 极化性: 40.00452 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