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

• ChemBase编号: 323368
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)Cn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C21H34N6O/c1-16-17(2)23-27(18(16)3)15-20(28)25-12-7-19(8-13-25)21-22-9-14-26(21)11-6-10-24(4)5/h9,14,19H,6-8,10-13,15H2,1-5H3
• InChIKey: YQTAGXOECKEOOM-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-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(trimethylpyrazol-1-yl)ethanone
• 别名: N,N-dimethyl-3-(2-{1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1587996
• LogD (pH = 7.4): -1.3311888
• Log P: 0.9404288
• 摩尔折射率: 124.4169 cm^3
• 极化性: 42.85615 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: 1.71
• LOG S: -3.48
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7