N,N-dimethyl-5-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 528826
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)C(c2sc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N(C)C)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H21N5O2S/c1-23(2)20(27)18-9-8-17(28-18)16-7-4-10-25(16)19(26)14-5-3-6-15(11-14)24-12-21-22-13-24/h3,5-6,8-9,11-13,16H,4,7,10H2,1-2H3
• InChIKey: AIJVGZCHDVHQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.607166
• LogD (pH = 7.4): 1.6073003
• Log P: 1.607302
• 摩尔折射率: 120.464 cm^3
• 极化性: 40.805954 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.58
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4