5-(1-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 740915
• 分子式: C19H19N3OS2
• 平均质量: 369.50366
• 单一同位素质量: 369.09695424
• SMILES: s1c(C2N(Cc3sc(cc3)c3ncccc3)CCC2)ccc1C(=O)N
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C19H19N3OS2/c20-19(23)18-9-8-17(25-18)15-5-3-11-22(15)12-13-6-7-16(24-13)14-4-1-2-10-21-14/h1-2,4,6-10,15H,3,5,11-12H2,(H2,20,23)
• InChIKey: XVJYIXNHGCECEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-(1-{[5-(2-pyridinyl)-2-thienyl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.12112
• LogD (pH = 7.4): 2.8962626
• Log P: 3.725632
• 摩尔折射率: 101.4582 cm^3
• 极化性: 40.13878 Å^3
• 极化表面积: 59.22 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.62
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5