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

• ChemBase编号: 421138
• 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)CCCN(C)C)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C20H32N6O/c1-5-17-15(2)18(23-22-17)20(27)26-11-6-8-16(14-26)19-21-9-13-25(19)12-7-10-24(3)4/h9,13,16H,5-8,10-12,14H2,1-4H3,(H,22,23)
• InChIKey: DPMMLZMXOHWJEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.713335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5101478
• LogD (pH = 7.4): -0.6966
• Log P: 1.5732354
• 摩尔折射率: 109.5732 cm^3
• 极化性: 40.88745 Å^3
• 极化表面积: 70.05 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: 1
• Log P: 0.35
• LOG S: -3.52
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 7