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

• ChemBase编号: 852015
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1c(NC(=O)c2sc(C3N(Cc4oc(cc4)C)CCC3)cc2)cnn1C
• Canonical SMILES: Cn1ncc(n1)NC(=O)c1ccc(s1)C1CCCN1Cc1ccc(o1)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-5-6-13(25-12)11-23-9-3-4-14(23)15-7-8-16(26-15)18(24)20-17-10-19-22(2)21-17/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,20,21,24)
• InChIKey: RVQXUIVATQYZTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7871895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69975847
• LogD (pH = 7.4): 2.394766
• Log P: 2.8483112
• 摩尔折射率: 114.3181 cm^3
• 极化性: 37.570026 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.03
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5