N-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 561656
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C1Cc2c(C1)cccc2)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C19H21ClN4O/c1-12-8-17(22-25-12)18-16(19(20)24(3)21-18)11-23(2)15-9-13-6-4-5-7-14(13)10-15/h4-8,15H,9-11H2,1-3H3
• InChIKey: YHXKACIEMXYXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1H-inden-2-amine
• 别名: N-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-methylindan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9238801
• LogD (pH = 7.4): 2.6828897
• Log P: 3.7573807
• 摩尔折射率: 111.6413 cm^3
• 极化性: 38.955444 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.54
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4