N,N-dimethyl-3-(1-methyl-1H-indazol-5-yl)aniline

• ChemBase编号: 379614
• 分子式: C16H17N3
• 平均质量: 251.32628
• 单一同位素质量: 251.14224756
• SMILES: n1n(c2c(c1)cc(c1cc(N(C)C)ccc1)cc2)C
• Canonical SMILES: CN(c1cccc(c1)c1ccc2c(c1)cnn2C)C
• InChI: InChI=1S/C16H17N3/c1-18(2)15-6-4-5-12(10-15)13-7-8-16-14(9-13)11-17-19(16)3/h4-11H,1-3H3
• InChIKey: AMLFYEGUROWNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-(1-methyl-1H-indazol-5-yl)aniline
• IUPAC传统名: N,N-dimethyl-3-(1-methylindazol-5-yl)aniline
• 别名: N,N-dimethyl-3-(1-methyl-1H-indazol-5-yl)aniline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0019126
• LogD (pH = 7.4): 3.1725783
• Log P: 3.175253
• 摩尔折射率: 90.8539 cm^3
• 极化性: 32.33934 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.28
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 2