N-[2-(dimethylamino)ethyl]-5-(oxolane-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 681313
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(nn2c(c1)CN(C(=O)C1OCCC1)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)C(=O)C1CCCO1)C
• InChI: InChI=1S/C17H27N5O3/c1-20(2)9-6-18-16(23)14-11-13-12-21(7-4-8-22(13)19-14)17(24)15-5-3-10-25-15/h11,15H,3-10,12H2,1-2H3,(H,18,23)
• InChIKey: JNNSNDWXWDSPLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(oxolane-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(oxolane-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-(tetrahydrofuran-2-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.046503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5874746
• LogD (pH = 7.4): -1.8388908
• Log P: -0.69972366
• 摩尔折射率: 105.9111 cm^3
• 极化性: 35.940853 Å^3
• 极化表面积: 79.7 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: -0.72
• LOG S: -2.44
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5