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

• ChemBase编号: 453037
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c12n(nc(c1)CNC(=O)c1oc(cc1)CSC)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(o1)CSC
• InChI: InChI=1S/C18H26N4O2S/c1-3-7-21-8-4-9-22-15(12-21)10-14(20-22)11-19-18(23)17-6-5-16(24-17)13-25-2/h5-6,10H,3-4,7-9,11-13H2,1-2H3,(H,19,23)
• InChIKey: MYKCWGXUSNUHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(methylsulfanyl)methyl]-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-[(methylsulfanyl)methyl]-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)furan-2-carboxamide
• 别名: 5-[(methylthio)methyl]-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.7375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3262131
• LogD (pH = 7.4): 0.41135368
• Log P: 1.6058995
• 摩尔折射率: 113.534 cm^3
• 极化性: 38.632782 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.14
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7