(2-{2-[1-(1-ethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 477855
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nn(cc1)CC)C(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C18H28N6O/c1-4-24-11-7-16(20-24)18(25)23-9-5-15(6-10-23)17-19-8-12-22(17)14-13-21(2)3/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3
• InChIKey: FKNFUQKODFXJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(1-ethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5377629
• LogD (pH = 7.4): -0.5728276
• Log P: 0.958374
• 摩尔折射率: 110.3173 cm^3
• 极化性: 37.2876 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: -0.99
• LOG S: -2.18
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6