N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 725454
• 分子式: C19H25N3O2S2
• 平均质量: 391.5507
• 单一同位素质量: 391.13881906
• SMILES: N1(C(=O)C(C)C)C(c2sc(C(=O)NCCc3c(ncs3)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NCCc1scnc1C)C(C)C
• InChI: InChI=1S/C19H25N3O2S2/c1-12(2)19(24)22-10-4-5-14(22)16-6-7-17(26-16)18(23)20-9-8-15-13(3)21-11-25-15/h6-7,11-12,14H,4-5,8-10H2,1-3H3,(H,20,23)
• InChIKey: FZYUAHMXCVLWQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-(1-isobutyryl-2-pyrrolidinyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.947086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9056695
• LogD (pH = 7.4): 2.9059932
• Log P: 2.9059975
• 摩尔折射率: 104.9956 cm^3
• 极化性: 39.902523 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.26
• LOG S: -3.13
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6