N-(1-{4-[(1-benzothiophen-2-ylmethyl)(methyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide

• ChemBase编号: 410879
• 分子式: C25H20N4O3S
• 平均质量: 456.5163
• 单一同位素质量: 456.12561152
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)N(Cc2sc3c(c2)cccc3)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H20N4O3S/c1-28(15-22-12-18-4-2-3-5-23(18)33-22)25(31)17-6-8-21(9-7-17)29-14-20(13-26-29)27-24(30)19-10-11-32-16-19/h2-14,16H,15H2,1H3,(H,27,30)
• InChIKey: PNIIXEYTPYUZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(1-benzothiophen-2-ylmethyl)(methyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide
• IUPAC传统名: N-(1-{4-[(1-benzothiophen-2-ylmethyl)(methyl)carbamoyl]phenyl}pyrazol-4-yl)furan-3-carboxamide
• 别名: N-[1-(4-{[(1-benzothien-2-ylmethyl)(methyl)amino]carbonyl}phenyl)-1H-pyrazol-4-yl]-3-furamide

理论计算性质

JChem

• Acid pKa: 12.44483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3221154
• LogD (pH = 7.4): 4.3221207
• Log P: 4.3221245
• 摩尔折射率: 129.0752 cm^3
• 极化性: 49.153473 Å^3
• 极化表面积: 80.37 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: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -6.67
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 6