[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl][1-(2,6-dimethylphenoxy)propan-2-yl]amine

• ChemBase编号: 860049
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: n1n(c(cc1C)C)CCCNC(COc1c(cccc1C)C)C
• Canonical SMILES: CC(COc1c(C)cccc1C)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C19H29N3O/c1-14-8-6-9-15(2)19(14)23-13-17(4)20-10-7-11-22-18(5)12-16(3)21-22/h6,8-9,12,17,20H,7,10-11,13H2,1-5H3
• InChIKey: VOWOMXPWYPYVLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl][1-(2,6-dimethylphenoxy)propan-2-yl]amine
• IUPAC传统名: [1-(2,6-dimethylphenoxy)propan-2-yl][3-(3,5-dimethylpyrazol-1-yl)propyl]amine
• 别名: N-[2-(2,6-dimethylphenoxy)-1-methylethyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3142325
• LogD (pH = 7.4): 1.2494177
• Log P: 3.5150611
• 摩尔折射率: 107.3458 cm^3
• 极化性: 36.970303 Å^3
• 极化表面积: 39.08 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: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -3.98
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8