N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 347748
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C18H24N4O3S/c1-2-4-21-5-3-6-22-14(11-21)9-13(20-22)10-19-18(23)17-16-15(12-26-17)24-7-8-25-16/h9,12H,2-8,10-11H2,1H3,(H,19,23)
• InChIKey: IZONGQLXHWKTRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.293468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5955684
• LogD (pH = 7.4): 0.14199813
• Log P: 1.3365442
• 摩尔折射率: 111.4634 cm^3
• 极化性: 38.0357 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.84
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5