N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 572628
• 分子式: C19H18ClN3O2S
• 平均质量: 387.88312
• 单一同位素质量: 387.08082551
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1Oc2c(cc(c3cscc3)cc2Cl)C1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1)C
• InChI: InChI=1S/C19H18ClN3O2S/c1-11-5-17(23(2)22-11)19(24)21-9-15-7-14-6-13(12-3-4-26-10-12)8-16(20)18(14)25-15/h3-6,8,10,15H,7,9H2,1-2H3,(H,21,24)
• InChIKey: JYZURNLLMQMQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.302086
• LogD (pH = 7.4): 3.3022091
• Log P: 3.3022108
• 摩尔折射率: 113.9843 cm^3
• 极化性: 40.055035 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -7.38
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4