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

• ChemBase编号: 537343
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: n1n(c(cc1C)C)CCCN(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(Cc1cnn(c1)C)CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C17H29N5/c1-14(2)11-21(13-17-10-18-20(5)12-17)7-6-8-22-16(4)9-15(3)19-22/h9-10,12,14H,6-8,11,13H2,1-5H3
• InChIKey: COIPBCFFBBCWBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1327348
• LogD (pH = 7.4): 0.27572155
• Log P: 2.207278
• 摩尔折射率: 114.8473 cm^3
• 极化性: 35.000763 Å^3
• 极化表面积: 38.88 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: 2.73
• LOG S: -2.74
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 8