4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 678067
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1(nc(cc1C)C)C1CN(Cc2c(c(ncc2CO)C)O)CC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCC(C1)n1nc(cc1C)C)O)C
• InChI: InChI=1S/C17H24N4O2/c1-11-6-12(2)21(19-11)15-4-5-20(8-15)9-16-14(10-22)7-18-13(3)17(16)23/h6-7,15,22-23H,4-5,8-10H2,1-3H3
• InChIKey: LDFPMJDWCQHZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.124397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6394935
• LogD (pH = 7.4): -0.91536885
• Log P: -0.5158499
• 摩尔折射率: 101.1323 cm^3
• 极化性: 34.10982 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.05
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4