5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-(trimethyl-1H-pyrazol-4-yl)thiophene-2-carboxamide

• ChemBase编号: 432355
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1sc(C2N(Cc3occc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ccco1)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H24N4O2S/c1-13-19(14(2)23(3)22-13)21-20(25)18-9-8-17(27-18)16-7-4-10-24(16)12-15-6-5-11-26-15/h5-6,8-9,11,16H,4,7,10,12H2,1-3H3,(H,21,25)
• InChIKey: LCFVTTISBWASEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-(trimethyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-(trimethylpyrazol-4-yl)thiophene-2-carboxamide
• 别名: 5-[1-(2-furylmethyl)-2-pyrrolidinyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.707159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0392447
• LogD (pH = 7.4): 2.6894248
• Log P: 3.060924
• 摩尔折射率: 119.6675 cm^3
• 极化性: 40.18417 Å^3
• 极化表面积: 63.3 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: 1.98
• LOG S: -3.7
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5