5-{1-[(2-methylphenyl)methyl]pyrrolidin-2-yl}-N-(pyridin-4-yl)thiophene-2-carboxamide

• ChemBase编号: 684470
• 分子式: C22H23N3OS
• 平均质量: 377.50252
• 单一同位素质量: 377.15618337
• SMILES: s1c(C2N(Cc3c(C)cccc3)CCC2)ccc1C(=O)Nc1ccncc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ccccc1C)Nc1ccncc1
• InChI: InChI=1S/C22H23N3OS/c1-16-5-2-3-6-17(16)15-25-14-4-7-19(25)20-8-9-21(27-20)22(26)24-18-10-12-23-13-11-18/h2-3,5-6,8-13,19H,4,7,14-15H2,1H3,(H,23,24,26)
• InChIKey: IBGBEJNBYOCNGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-methylphenyl)methyl]pyrrolidin-2-yl}-N-(pyridin-4-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(2-methylphenyl)methyl]pyrrolidin-2-yl}-N-(pyridin-4-yl)thiophene-2-carboxamide
• 别名: 5-[1-(2-methylbenzyl)-2-pyrrolidinyl]-N-4-pyridinyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.255944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4732146
• LogD (pH = 7.4): 3.533195
• Log P: 4.537635
• 摩尔折射率: 111.5163 cm^3
• 极化性: 42.069916 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 4.4
• LOG S: -5.71
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5