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

• ChemBase编号: 573573
• 分子式: C21H20ClN3O3S
• 平均质量: 429.9198
• 单一同位素质量: 429.0913902
• SMILES: c1(nn(c(c1)C)C)C(=O)NCC1Oc2c(cc(c3sc(cc3)C(=O)C)cc2Cl)C1
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1nn(c(c1)C)C)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H20ClN3O3S/c1-11-6-17(24-25(11)3)21(27)23-10-15-8-14-7-13(9-16(22)20(14)28-15)19-5-4-18(29-19)12(2)26/h4-7,9,15H,8,10H2,1-3H3,(H,23,27)
• InChIKey: WHHDXYSINBLKCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.163004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5230398
• LogD (pH = 7.4): 3.5230439
• Log P: 3.523044
• 摩尔折射率: 124.264 cm^3
• 极化性: 43.83643 Å^3
• 极化表面积: 73.22 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: 5
• 质子供体: 1
• Log P: 4.26
• LOG S: -7.73
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5