N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 781260
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: n1(ncc(c1)CN(C(=O)C1c2c(CC1)cccc2)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)C1CCc2c1cccc2)C
• InChI: InChI=1S/C21H20FN3O/c1-24(21(26)20-11-6-16-4-2-3-5-19(16)20)13-15-12-23-25(14-15)18-9-7-17(22)8-10-18/h2-5,7-10,12,14,20H,6,11,13H2,1H3
• InChIKey: HISUBRUMCYGANR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-indanecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.51

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7970476
• LogD (pH = 7.4): 3.7970786
• Log P: 3.7970788
• 摩尔折射率: 99.9854 cm^3
• 极化性: 38.16724 Å^3
• 极化表面积: 38.13 Å^2