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

• ChemBase编号: 318444
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1sc(cc1)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc(s1)C
• InChI: InChI=1S/C19H26N4OS/c1-14-6-7-18(25-14)13-22-8-3-9-23-17(12-22)10-16(21-23)11-20-19(24)15-4-2-5-15/h6-7,10,15H,2-5,8-9,11-13H2,1H3,(H,20,24)
• InChIKey: LSKAQMXEWDLQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(5-methylthiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(5-methylthiophen-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(5-methyl-2-thienyl)methyl]-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: 14.0914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37117264
• LogD (pH = 7.4): 2.11014
• Log P: 2.6846056
• 摩尔折射率: 112.232 cm^3
• 极化性: 38.594837 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5