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

• ChemBase编号: 559979
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C17H26N4O3S/c1-3-5-16-6-7-17(24-16)13-20-8-4-9-21-15(12-20)10-14(19-21)11-18-25(2,22)23/h6-7,10,18H,3-5,8-9,11-13H2,1-2H3
• InChIKey: WMDRUQZZVZIWDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.193648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0528946
• LogD (pH = 7.4): 0.42044353
• Log P: 0.62343645
• 摩尔折射率: 108.5522 cm^3
• 极化性: 37.989643 Å^3
• 极化表面积: 80.37 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.57
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 6