1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 227888
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1n(c(c(c1C)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)C)CC
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)CCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H29N3O3/c1-6-24-15(3)18(14(2)22-24)7-8-21(25)23-10-9-16-11-19(26-4)20(27-5)12-17(16)13-23/h11-12H,6-10,13H2,1-5H3
• InChIKey: GMOAGSPYIORDFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propan-1-one

登记号

• PubChem SID: 164283798
• PubChem CID: 71755007

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2582319
• LogD (pH = 7.4): 2.260561
• Log P: 2.2605908
• 摩尔折射率: 117.824 cm^3
• 极化性: 40.418346 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds