5-(hydroxymethyl)-2-methyl-4-({2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)pyridin-3-ol

• ChemBase编号: 792913
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(onc1c1ccncc1)C1N(Cc2c(c(ncc2CO)C)O)CCC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCCC1c1onc(n1)c1ccncc1)O)C
• InChI: InChI=1S/C19H21N5O3/c1-12-17(26)15(14(11-25)9-21-12)10-24-8-2-3-16(24)19-22-18(23-27-19)13-4-6-20-7-5-13/h4-7,9,16,25-26H,2-3,8,10-11H2,1H3
• InChIKey: LDZYPSVWQZXNRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-({2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-({2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-{[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.274587
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.83438694
• LogD (pH = 7.4): 0.7905547
• Log P: 0.901022
• 摩尔折射率: 110.9283 cm^3
• 极化性: 38.361008 Å^3
• 极化表面积: 108.4 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: 8
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.31
• 极化表面积: 108.4 Å^2
• 可自由旋转的化学键: 5