1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 740537
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCc2c(CC1)ccc(c2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-19(15(2)22(3)21-14)7-8-20(24)23-11-9-16-5-6-18(25-4)13-17(16)10-12-23/h5-6,13H,7-12H2,1-4H3
• InChIKey: LAZAAFGMKGSHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 7-methoxy-3-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3475952
• LogD (pH = 7.4): 2.3500836
• Log P: 2.3501153
• 摩尔折射率: 111.3672 cm^3
• 极化性: 37.896492 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.35
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4