[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 592403
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: n1n(c(cc1C)C)CCCN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(CCCn1nc(cc1C)C)C)C
• InChI: InChI=1S/C18H28N4/c1-14-7-8-19-18(11-14)13-16(3)21(5)9-6-10-22-17(4)12-15(2)20-22/h7-8,11-12,16H,6,9-10,13H2,1-5H3
• InChIKey: PLRCZPYBWLQHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.82523376
• LogD (pH = 7.4): 0.58603203
• Log P: 2.5659235
• 摩尔折射率: 103.68 cm^3
• 极化性: 35.393833 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -1.36
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7