7-methoxy-3-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 451501
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1cc(n(n1)C)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-24-21(17-6-4-3-5-7-17)15-20(23-24)22(26)25-12-10-16-8-9-19(27-2)14-18(16)11-13-25/h3-9,14-15H,10-13H2,1-2H3
• InChIKey: INHCKNWNASGCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 7-methoxy-3-(1-methyl-5-phenylpyrazole-3-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 7-methoxy-3-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]-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): 3.5475254
• LogD (pH = 7.4): 3.5475266
• Log P: 3.5475266
• 摩尔折射率: 117.6153 cm^3
• 极化性: 41.442963 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: 2.39
• LOG S: -3.88
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3