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

• ChemBase编号: 751132
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: s1c(C2N(Cc3[nH]nc(c3)C)CCC2)ccc1C(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)c1ccc(s1)C1CCCN1Cc1[nH]nc(c1)C
• InChI: InChI=1S/C22H26N4OS/c1-3-16-6-4-7-17(13-16)23-22(27)21-10-9-20(28-21)19-8-5-11-26(19)14-18-12-15(2)24-25-18/h4,6-7,9-10,12-13,19H,3,5,8,11,14H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: FPEKULFNRYIFRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.467851
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.123255
• LogD (pH = 7.4): 4.431437
• Log P: 4.5554314
• 摩尔折射率: 116.4306 cm^3
• 极化性: 43.376442 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 4.34
• LOG S: -5.78
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6