N-(furan-3-ylmethyl)-N-methyl-5-{1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 597937
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(sc(C2N(Cc3n[nH]c(c3)C)CCC2)cc1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1Cc1n[nH]c(c1)C)Cc1cocc1
• InChI: InChI=1S/C20H24N4O2S/c1-14-10-16(22-21-14)12-24-8-3-4-17(24)18-5-6-19(27-18)20(25)23(2)11-15-7-9-26-13-15/h5-7,9-10,13,17H,3-4,8,11-12H2,1-2H3,(H,21,22)
• InChIKey: NSBXPGHNOZCZMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.48518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.676708
• LogD (pH = 7.4): 2.8195117
• Log P: 2.8979292
• 摩尔折射率: 107.4112 cm^3
• 极化性: 40.15621 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.2
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 6