N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3,3-dimethylcyclohexan-1-amine

• ChemBase编号: 604929
• 分子式: C16H29N3
• 平均质量: 263.42156
• 单一同位素质量: 263.23614794
• SMILES: n1[nH]c(c(c1C)CCCNC1CC(CCC1)(C)C)C
• Canonical SMILES: Cc1[nH]nc(c1CCCNC1CCCC(C1)(C)C)C
• InChI: InChI=1S/C16H29N3/c1-12-15(13(2)19-18-12)8-6-10-17-14-7-5-9-16(3,4)11-14/h14,17H,5-11H2,1-4H3,(H,18,19)
• InChIKey: TXABIQCLNMLZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3,3-dimethylcyclohexan-1-amine
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3,3-dimethylcyclohexan-1-amine
• 别名: (3,3-dimethylcyclohexyl)[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amine

理论计算性质

JChem

• Acid pKa: 16.410576
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.04672877
• LogD (pH = 7.4): 0.35172397
• Log P: 3.2862768
• 摩尔折射率: 82.1285 cm^3
• 极化性: 31.652925 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.33
• LOG S: -2.96
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5