N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 503017
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: C(=O)(N(C1Cc2c(C1)cccc2)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(N(C1Cc2c(C1)cccc2)C)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H21N3O/c1-23(20-13-17-7-2-3-8-18(17)14-20)21(25)19-9-4-6-16(12-19)15-24-11-5-10-22-24/h2-12,20H,13-15H2,1H3
• InChIKey: KGGXRXRTSFCEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.536238
• LogD (pH = 7.4): 3.5363598
• Log P: 3.5363612
• 摩尔折射率: 110.7932 cm^3
• 极化性: 37.556595 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.59
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4