1-(3-{4-[(dimethylamino)methyl]piperidine-1-carbonyl}phenyl)-4-ethyl-3-methyl-1H-pyrazol-5-ol

• ChemBase编号: 764501
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(c(c(n1)C)CC)O)c1cc(C(=O)N2CCC(CN(C)C)CC2)ccc1
• Canonical SMILES: CCc1c(C)nn(c1O)c1cccc(c1)C(=O)N1CCC(CC1)CN(C)C
• InChI: InChI=1S/C21H30N4O2/c1-5-19-15(2)22-25(21(19)27)18-8-6-7-17(13-18)20(26)24-11-9-16(10-12-24)14-23(3)4/h6-8,13,16,27H,5,9-12,14H2,1-4H3
• InChIKey: UIHWQQGDLYNMMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(dimethylamino)methyl]piperidine-1-carbonyl}phenyl)-4-ethyl-3-methyl-1H-pyrazol-5-ol
• IUPAC传统名: 2-(3-{4-[(dimethylamino)methyl]piperidine-1-carbonyl}phenyl)-4-ethyl-5-methylpyrazol-3-ol
• 别名: 1-[3-({4-[(dimethylamino)methyl]piperidin-1-yl}carbonyl)phenyl]-4-ethyl-3-methyl-1H-pyrazol-5-ol

理论计算性质

JChem

• Acid pKa: 7.809217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27657983
• LogD (pH = 7.4): 1.3238652
• Log P: 1.7836121
• 摩尔折射率: 109.0285 cm^3
• 极化性: 41.7393 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.89
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5