5-{1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl}-N-cyclopentylthiophene-2-carboxamide

• ChemBase编号: 678029
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: s1c(C2N(Cc3cc(C#N)ccc3)CCC2)ccc1C(=O)NC1CCCC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCC1c1ccc(s1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H25N3OS/c23-14-16-5-3-6-17(13-16)15-25-12-4-9-19(25)20-10-11-21(27-20)22(26)24-18-7-1-2-8-18/h3,5-6,10-11,13,18-19H,1-2,4,7-9,12,15H2,(H,24,26)
• InChIKey: QLKZAHFAAHOXRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl}-N-cyclopentylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl}-N-cyclopentylthiophene-2-carboxamide
• 别名: 5-[1-(3-cyanobenzyl)-2-pyrrolidinyl]-N-cyclopentyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.064565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3422854
• LogD (pH = 7.4): 4.018834
• Log P: 4.4351153
• 摩尔折射率: 109.2084 cm^3
• 极化性: 41.731293 Å^3
• 极化表面积: 56.13 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: 3.83
• LOG S: -5.5
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 5