7-methoxy-3-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 849387
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1cc(n(n1)C)c1cccs1
• InChI: InChI=1S/C20H21N3O2S/c1-22-18(19-4-3-11-26-19)13-17(21-22)20(24)23-9-7-14-5-6-16(25-2)12-15(14)8-10-23/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: ALIOMCBOPSKFAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 7-methoxy-3-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 7-methoxy-3-{[1-methyl-5-(2-thienyl)-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): 3.3246741
• LogD (pH = 7.4): 3.3246746
• Log P: 3.3246746
• 摩尔折射率: 114.5052 cm^3
• 极化性: 40.087837 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: 2.22
• LOG S: -3.77
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3