N-(3-methoxyphenyl)-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 327614
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: s1c(C2N(Cc3cn(nc3)C)CCC2)ccc1C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1ccc(s1)C1CCCN1Cc1cnn(c1)C
• InChI: InChI=1S/C21H24N4O2S/c1-24-13-15(12-22-24)14-25-10-4-7-18(25)19-8-9-20(28-19)21(26)23-16-5-3-6-17(11-16)27-2/h3,5-6,8-9,11-13,18H,4,7,10,14H2,1-2H3,(H,23,26)
• InChIKey: XTSYTARLJNJIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(3-methoxyphenyl)-5-{1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(3-methoxyphenyl)-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.992855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6482383
• LogD (pH = 7.4): 3.226882
• Log P: 3.5120747
• 摩尔折射率: 123.9986 cm^3
• 极化性: 42.2946 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.81
• LOG S: -4.49
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6