1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 566272
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(CC(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)nccc1C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)Cn1nccc1C)C
• InChI: InChI=1S/C19H30N6O/c1-16-5-8-21-25(16)15-18(26)23-12-6-17(7-13-23)19-20-9-14-24(19)11-4-10-22(2)3/h5,8-9,14,17H,4,6-7,10-13,15H2,1-3H3
• InChIKey: IQUGLSDUNQBVKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(5-methylpyrazol-1-yl)ethanone
• 别名: N,N-dimethyl-3-(2-{1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.801666
• LogD (pH = 7.4): -1.9759561
• Log P: 0.29563722
• 摩尔折射率: 114.7842 cm^3
• 极化性: 39.33285 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.49
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7