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

• ChemBase编号: 775653
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: N1(C(=O)c2c(c3ncn[nH]3)cccc2)C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)c1ccccc1c1ncn[nH]1
• InChI: InChI=1S/C19H19N5O2S/c1-20-18(25)16-9-8-15(27-16)14-7-4-10-24(14)19(26)13-6-3-2-5-12(13)17-21-11-22-23-17/h2-3,5-6,8-9,11,14H,4,7,10H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: NCTIIMCPHWMOIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.120499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2222621
• LogD (pH = 7.4): 2.1496964
• Log P: 2.2233477
• 摩尔折射率: 115.3658 cm^3
• 极化性: 38.963856 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.74
• LOG S: -3.46
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4