5-{1-[(2-hydroxypyridin-4-yl)methyl]pyrrolidin-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 516782
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: s1c(C2N(Cc3cc(ncc3)O)CCC2)ccc1C(=O)NCCn1nccc1
• Canonical SMILES: Oc1nccc(c1)CN1CCCC1c1ccc(s1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C20H23N5O2S/c26-19-13-15(6-8-21-19)14-24-10-1-3-16(24)17-4-5-18(28-17)20(27)22-9-12-25-11-2-7-23-25/h2,4-8,11,13,16H,1,3,9-10,12,14H2,(H,21,26)(H,22,27)
• InChIKey: POBGPUGYNDXFAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-hydroxypyridin-4-yl)methyl]pyrrolidin-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(2-hydroxypyridin-4-yl)methyl]pyrrolidin-2-yl}-N-[2-(pyrazol-1-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-{1-[(2-hydroxy-4-pyridinyl)methyl]-2-pyrrolidinyl}-N-[2-(1H-pyrazol-1-yl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.099059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8861815
• LogD (pH = 7.4): 2.3380446
• Log P: 2.5271182
• 摩尔折射率: 120.2035 cm^3
• 极化性: 41.244473 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.88
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7