N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase编号: 749175
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1(ncc(c1)CN(C(=O)c1cc2c(cc1)CCC2)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C22H23N3O2/c1-24(22(26)19-10-9-17-5-3-6-18(17)11-19)14-16-13-23-25(15-16)20-7-4-8-21(12-20)27-2/h4,7-13,15H,3,5-6,14H2,1-2H3
• InChIKey: GOSGEJPZKWCZBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-indanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9315128
• LogD (pH = 7.4): 3.9315438
• Log P: 3.931544
• 摩尔折射率: 107.2485 cm^3
• 极化性: 40.67286 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.27
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5