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

• ChemBase编号: 426975
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H32N6O/c1-5-9-26-16(2)18(14-22-26)20(27)25-10-6-7-17(15-25)19-21-8-11-24(19)13-12-23(3)4/h8,11,14,17H,5-7,9-10,12-13,15H2,1-4H3
• InChIKey: CXRPFGFQAYBGCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0343108
• LogD (pH = 7.4): -0.078794695
• Log P: 1.4505149
• 摩尔折射率: 120.209 cm^3
• 极化性: 40.88395 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: 0.67
• LOG S: -2.49
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7