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

• ChemBase编号: 863877
• 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)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C21H25N5O/c22-12-16-5-7-17(8-6-16)14-25-9-2-10-26-20(15-25)11-19(24-26)13-23-21(27)18-3-1-4-18/h5-8,11,18H,1-4,9-10,13-15H2,(H,23,27)
• InChIKey: NUTHHNJCGDGBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(4-cyanophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(4-cyanophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(4-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: 14.067746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.004849041
• LogD (pH = 7.4): 1.6305774
• Log P: 1.9819597
• 摩尔折射率: 116.0074 cm^3
• 极化性: 40.00447 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