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

• ChemBase编号: 465718
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1n(cc(n1)CN1C(c2sc(C(=O)NC)cc2)CCC1)c1ccccc1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5OS/c1-20-19(25)18-10-9-17(26-18)16-8-5-11-23(16)12-14-13-24(22-21-14)15-6-3-2-4-7-15/h2-4,6-7,9-10,13,16H,5,8,11-12H2,1H3,(H,20,25)
• InChIKey: AEYWVQRZIYPEDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.845412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0679467
• LogD (pH = 7.4): 2.970129
• Log P: 3.010732
• 摩尔折射率: 103.2701 cm^3
• 极化性: 39.464935 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.69
• LOG S: -3.32
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5