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

• ChemBase编号: 466871
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: s1c(C2N(Cc3c(O)cccc3)CCC2)ccc1C(=O)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1ccc(s1)C1CCCN1Cc1ccccc1O
• InChI: InChI=1S/C21H24N4O2S/c1-24-13-15(12-23-24)11-22-21(27)20-9-8-19(28-20)17-6-4-10-25(17)14-16-5-2-3-7-18(16)26/h2-3,5,7-9,12-13,17,26H,4,6,10-11,14H2,1H3,(H,22,27)
• InChIKey: MIWZOCYLDDGJHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.160082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10781488
• LogD (pH = 7.4): 1.7917088
• Log P: 2.3813994
• 摩尔折射率: 122.5705 cm^3
• 极化性: 42.039234 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.47
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6