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

• ChemBase编号: 610139
• 分子式: C23H21ClN4O2
• 平均质量: 420.89144
• 单一同位素质量: 420.13530361
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1Oc2c(c3cc4c([nH]cc4)cc3)cc(cc2C1)Cl
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccc2c(c1)cc[nH]2)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C23H21ClN4O2/c1-13-7-21(28(2)27-13)23(29)26-12-18-10-16-9-17(24)11-19(22(16)30-18)14-3-4-20-15(8-14)5-6-25-20/h3-9,11,18,25H,10,12H2,1-2H3,(H,26,29)
• InChIKey: RQIDDOVCRSDDNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416876
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6204062
• LogD (pH = 7.4): 3.6205292
• Log P: 3.6205308
• 摩尔折射率: 127.965 cm^3
• 极化性: 46.57182 Å^3
• 极化表面积: 71.94 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: 2
• Log P: 4.59
• LOG S: -7.87
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 4