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

• ChemBase编号: 501239
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(nn2c(c1)CN(C1CCOCC1)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)C1CCOCC1)C
• InChI: InChI=1S/C17H29N5O2/c1-20(2)9-6-18-17(23)16-12-15-13-21(7-3-8-22(15)19-16)14-4-10-24-11-5-14/h12,14H,3-11,13H2,1-2H3,(H,18,23)
• InChIKey: RQMDIUHUGMBYFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.047898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.6175475
• LogD (pH = 7.4): -2.1284664
• Log P: -0.40906414
• 摩尔折射率: 106.3757 cm^3
• 极化性: 36.137 Å^3
• 极化表面积: 62.63 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: -0.48
• LOG S: -2.55
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5