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

• ChemBase编号: 863938
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C21H28N4OS/c1-27-20-8-6-16(7-9-20)14-24-10-3-11-25-19(15-24)12-18(23-25)13-22-21(26)17-4-2-5-17/h6-9,12,17H,2-5,10-11,13-15H2,1H3,(H,22,26)
• InChIKey: PUGZKIGEEOMBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[4-(methylsulfanyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-[(5-{[4-(methylsulfanyl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• 别名: N-({5-[4-(methylthio)benzyl]-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: 14.138883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7700034
• LogD (pH = 7.4): 2.4042742
• Log P: 2.7540805
• 摩尔折射率: 123.0447 cm^3
• 极化性: 43.059742 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6