N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 407131
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)c2sc(cc2)C2NCCC2)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C19H21N5OS/c1-2-17-22-18(24-23-17)12-5-3-6-13(11-12)21-19(25)16-9-8-15(26-16)14-7-4-10-20-14/h3,5-6,8-9,11,14,20H,2,4,7,10H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: AHDKQEUKYRIXDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.356143
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.25106257
• LogD (pH = 7.4): 0.89577293
• Log P: 1.8596038
• 摩尔折射率: 116.0649 cm^3
• 极化性: 39.576115 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 2.34
• LOG S: -3.88
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5