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

• ChemBase编号: 413586
• 分子式: C18H23ClN4OS
• 平均质量: 378.91942
• 单一同位素质量: 378.12811006
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1sc(cc1)Cl
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C18H23ClN4OS/c19-17-6-5-16(25-17)12-22-7-2-8-23-15(11-22)9-14(21-23)10-20-18(24)13-3-1-4-13/h5-6,9,13H,1-4,7-8,10-12H2,(H,20,24)
• InChIKey: AFMLSWPCCUMMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(5-chlorothiophen-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-chlorothiophen-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(5-chloro-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: 13.827507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6719995
• LogD (pH = 7.4): 2.7441247
• Log P: 2.8087854
• 摩尔折射率: 111.1404 cm^3
• 极化性: 38.78707 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: 1.32
• LOG S: -3.09
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5