[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl][(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amine

• ChemBase编号: 715482
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: n1(nc(cc1C)C)CC(NCc1cc2c(c([nH]c2cc1)CC)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C20H28N4/c1-6-19-16(5)18-10-17(7-8-20(18)22-19)11-21-14(3)12-24-15(4)9-13(2)23-24/h7-10,14,21-22H,6,11-12H2,1-5H3
• InChIKey: KLYTVZUDSOXNSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.428387
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.74034464
• LogD (pH = 7.4): 2.0923674
• Log P: 3.8429492
• 摩尔折射率: 112.2598 cm^3
• 极化性: 39.701176 Å^3
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.16
• LOG S: -4.96
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 5