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

• ChemBase编号: 784272
• 分子式: C19H29N3
• 平均质量: 299.45366
• 单一同位素质量: 299.23614794
• SMILES: n1[nH]c(c(c1C)CCCN(C[C@@H](c1ccccc1)CC)C)C
• Canonical SMILES: CC[C@H](c1ccccc1)CN(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H29N3/c1-5-17(18-10-7-6-8-11-18)14-22(4)13-9-12-19-15(2)20-21-16(19)3/h6-8,10-11,17H,5,9,12-14H2,1-4H3,(H,20,21)/t17-/m0/s1
• InChIKey: RSQUTSQSFKCDGP-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)[(2R)-2-phenylbutyl]amine
• IUPAC传统名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)[(2R)-2-phenylbutyl]amine
• 别名: (2R)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-2-phenyl-1-butanamine

理论计算性质

JChem

• Acid pKa: 16.41048
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.64507633
• LogD (pH = 7.4): 1.5760144
• Log P: 4.105664
• 摩尔折射率: 95.8255 cm^3
• 极化性: 36.400795 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.64
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 8