1-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-2-(naphthalen-2-yloxy)propan-1-one

• ChemBase编号: 356579
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12n(nc(c1)C)CCCN(C(=O)C(Oc1cc3c(cc1)cccc3)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C)C(Oc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C21H23N3O2/c1-15-12-19-14-23(10-5-11-24(19)22-15)21(25)16(2)26-20-9-8-17-6-3-4-7-18(17)13-20/h3-4,6-9,12-13,16H,5,10-11,14H2,1-2H3
• InChIKey: UVXIXBTWMVCNDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-2-(naphthalen-2-yloxy)propan-1-one
• IUPAC传统名: 1-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-2-(naphthalen-2-yloxy)propan-1-one
• 别名: 2-methyl-5-[2-(2-naphthyloxy)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 17.234236
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5835643
• LogD (pH = 7.4): 2.5843377
• Log P: 2.5843477
• 摩尔折射率: 112.0469 cm^3
• 极化性: 40.048607 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.37
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3