[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 737609
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: n1(nc(c(c1C)CN(Cc1c(OC)cccc1)Cc1cnccc1)C)C(C)(C)C
• Canonical SMILES: COc1ccccc1CN(Cc1c(C)nn(c1C)C(C)(C)C)Cc1cccnc1
• InChI: InChI=1S/C24H32N4O/c1-18-22(19(2)28(26-18)24(3,4)5)17-27(15-20-10-9-13-25-14-20)16-21-11-7-8-12-23(21)29-6/h7-14H,15-17H2,1-6H3
• InChIKey: BAUVDUOOSZDURW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4890838
• LogD (pH = 7.4): 3.7052493
• Log P: 3.8009963
• 摩尔折射率: 130.5824 cm^3
• 极化性: 45.815838 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -2.85
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8