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

• ChemBase编号: 853344
• 分子式: C21H21ClN4O2
• 平均质量: 396.87004
• 单一同位素质量: 396.13530361
• SMILES: n1(nc(cc1C)C)CC(=O)NCC1Oc2c(cc(cc2c2ccncc2)Cl)C1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1
• InChI: InChI=1S/C21H21ClN4O2/c1-13-7-14(2)26(25-13)12-20(27)24-11-18-9-16-8-17(22)10-19(21(16)28-18)15-3-5-23-6-4-15/h3-8,10,18H,9,11-12H2,1-2H3,(H,24,27)
• InChIKey: IPSWXYFHYBFVSD-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}-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethylpyrazol-1-yl)acetamide
• 别名: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.315173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.356427
• LogD (pH = 7.4): 2.4034195
• Log P: 2.404057
• 摩尔折射率: 118.8222 cm^3
• 极化性: 42.52146 Å^3
• 极化表面积: 69.04 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: 3.44
• LOG S: -6.5
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5