5-ethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 562931
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c12n(nc(c1)CNC(=O)c1cc(sc1)CC)CCCN(C2)CC(C)C
• Canonical SMILES: CCc1scc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C19H28N4OS/c1-4-18-8-15(13-25-18)19(24)20-10-16-9-17-12-22(11-14(2)3)6-5-7-23(17)21-16/h8-9,13-14H,4-7,10-12H2,1-3H3,(H,20,24)
• InChIKey: XHKBBLMPWOVIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: 5-ethyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thiophene-3-carboxamide
• 别名: 5-ethyl-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.920639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28155613
• LogD (pH = 7.4): 2.0349555
• Log P: 3.1463745
• 摩尔折射率: 114.7738 cm^3
• 极化性: 39.11687 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: 3.03
• LOG S: -4.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6