N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N,5-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 825847
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(15-5-6-18-19(11-15)27-10-9-26-18)23(3)20(25)17-12-16-13-22(2)7-4-8-24(16)21-17/h5-6,11-12,14H,4,7-10,13H2,1-3H3
• InChIKey: GHNGOQLVMRNGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N,5-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N,5-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N,5-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.03990659
• LogD (pH = 7.4): 1.3375493
• Log P: 1.4889619
• 摩尔折射率: 114.7666 cm^3
• 极化性: 39.337536 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.15
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3