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

• ChemBase编号: 681987
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(nc(n(n1)C)C)NC(=O)c1sc(C2N(Cc3oc(cc3)C)CCC2)cc1
• Canonical SMILES: Cc1ccc(o1)CN1CCCC1c1ccc(s1)C(=O)Nc1nc(n(n1)C)C
• InChI: InChI=1S/C19H23N5O2S/c1-12-6-7-14(26-12)11-24-10-4-5-15(24)16-8-9-17(27-16)18(25)21-19-20-13(2)23(3)22-19/h6-9,15H,4-5,10-11H2,1-3H3,(H,21,22,25)
• InChIKey: JANCPOLECSKMRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.15692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90124243
• LogD (pH = 7.4): 2.5837958
• Log P: 2.8454812
• 摩尔折射率: 118.6368 cm^3
• 极化性: 39.335285 Å^3
• 极化表面积: 76.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.74
• 极化表面积: 76.19 Å^2