2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(5-methylfuran-2-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 666297
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2c(c3oc(cc3)C)cccc2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1NC(=O)N1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C19H21N5O2/c1-12-9-10-17(26-12)14-6-3-4-7-15(14)21-19(25)24-11-5-8-16(24)18-20-13(2)22-23-18/h3-4,6-7,9-10,16H,5,8,11H2,1-2H3,(H,21,25)(H,20,22,23)
• InChIKey: JKFIJJNMMPQMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(5-methylfuran-2-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(5-methyl-2H-1,2,4-triazol-3-yl)-N-[2-(5-methylfuran-2-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)phenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.3335085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9907823
• LogD (pH = 7.4): 2.9449947
• Log P: 2.991451
• 摩尔折射率: 100.7797 cm^3
• 极化性: 38.0 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.26
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 3