(3-{2-[1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 636752
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C20H32N6O/c1-5-26-16(2)18(15-22-26)20(27)25-12-7-17(8-13-25)19-21-9-14-24(19)11-6-10-23(3)4/h9,14-15,17H,5-8,10-13H2,1-4H3
• InChIKey: DTIBVXLOBVNLCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(1-ethyl-5-methylpyrazole-4-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: 3-(2-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2649798
• LogD (pH = 7.4): -1.4395449
• Log P: 0.8320448
• 摩尔折射率: 120.7044 cm^3
• 极化性: 40.884136 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: 0.31
• LOG S: -3.49
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7