N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 364050
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1Oc2c(cc(cc2c2ccncc2)Cl)C1
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccncc1)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C20H19ClN4O2/c1-12-7-18(25(2)24-12)20(26)23-11-16-9-14-8-15(21)10-17(19(14)27-16)13-3-5-22-6-4-13/h3-8,10,16H,9,11H2,1-2H3,(H,23,26)
• InChIKey: WJGBILMQIOYIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[5-chloro-7-(4-pyridinyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2588594
• LogD (pH = 7.4): 2.3034892
• Log P: 2.3040962
• 摩尔折射率: 114.7216 cm^3
• 极化性: 40.472225 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -6.54
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4