N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 710817
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C20H21N5O3/c1-13-3-8-19(28-13)17-9-24(10-18(17)23-14(2)26)20(27)15-4-6-16(7-5-15)25-11-21-22-12-25/h3-8,11-12,17-18H,9-10H2,1-2H3,(H,23,26)/t17-,18-/m1/s1
• InChIKey: RMMCEYKHTFVQSY-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.941199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.021986905
• LogD (pH = 7.4): 0.022121198
• Log P: 0.022122923
• 摩尔折射率: 114.8998 cm^3
• 极化性: 39.14485 Å^3
• 极化表面积: 93.26 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.49
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4