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

• ChemBase编号: 650370
• 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)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C20H32N6O/c1-5-26-16(2)18(14-22-26)20(27)25-11-6-8-17(15-25)19-21-9-13-24(19)12-7-10-23(3)4/h9,13-14,17H,5-8,10-12,15H2,1-4H3
• InChIKey: LMMMVRCOTKZTMD-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-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(1-ethyl-5-methylpyrazole-4-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: 3-(2-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-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): -3.0953684
• LogD (pH = 7.4): -1.2818973
• Log P: 0.98795223
• 摩尔折射率: 120.5504 cm^3
• 极化性: 40.884045 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: 0.36
• LOG S: -2.22
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7