1-{3-oxo-3-[3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 604657
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1c(=O)[nH]c2c1cccc2)C(CCC)C
• Canonical SMILES: CCCC(c1n[nH]c2c1CN(CC2)C(=O)CCn1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H27N5O2/c1-3-6-14(2)20-15-13-25(11-9-16(15)23-24-20)19(27)10-12-26-18-8-5-4-7-17(18)22-21(26)28/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: UQAHSAVXXJRIIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{3-oxo-3-[3-(pentan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propyl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{3-[3-(1-methylbutyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.899124
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5692308
• LogD (pH = 7.4): 2.5696821
• Log P: 2.5696893
• 摩尔折射率: 110.1027 cm^3
• 极化性: 40.82209 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 2.87
• LOG S: -4.44
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 6