1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(1H-indazol-1-yl)ethan-1-one

• ChemBase编号: 673531
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(ncc2c1cccc2)CC(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cn1ncc2c1cccc2)C
• InChI: InChI=1S/C21H28N6O/c1-24(2)12-13-25-11-9-22-21(25)18-7-5-10-26(15-18)20(28)16-27-19-8-4-3-6-17(19)14-23-27/h3-4,6,8-9,11,14,18H,5,7,10,12-13,15-16H2,1-2H3
• InChIKey: VFIYMHRZTLWHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(1H-indazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(indazol-1-yl)ethanone
• 别名: (2-{2-[1-(1H-indazol-1-ylacetyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.273893
• LogD (pH = 7.4): -0.31840795
• Log P: 1.2109015
• 摩尔折射率: 120.9428 cm^3
• 极化性: 43.233177 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.43
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6