[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](2-methylpropyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 350958
• 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(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccccn1)CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C18H28N4/c1-15(2)13-21(14-18-8-5-6-9-19-18)10-7-11-22-17(4)12-16(3)20-22/h5-6,8-9,12,15H,7,10-11,13-14H2,1-4H3
• InChIKey: VCGCJTRXTZQKKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3754311
• LogD (pH = 7.4): 1.3364115
• Log P: 2.6432173
• 摩尔折射率: 103.2648 cm^3
• 极化性: 35.550106 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.12
• LOG S: -1.74
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8