3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)butan-1-one

• ChemBase编号: 858238
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(CC(=O)N1CCc2c(CC1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)CC(n1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C22H29N3O3/c1-14(25-16(3)22(17(4)26)15(2)23-25)12-21(27)24-10-8-18-6-7-20(28-5)13-19(18)9-11-24/h6-7,13-14H,8-12H2,1-5H3
• InChIKey: ZBIJKLPEHIPHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)butan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one
• 别名: 1-{1-[3-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-1-methyl-3-oxopropyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.32417
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9564282
• LogD (pH = 7.4): 1.9570096
• Log P: 1.9570171
• 摩尔折射率: 121.0642 cm^3
• 极化性: 41.725304 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.92
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5