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

• ChemBase编号: 401645
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(nc(cc1C)C)CC(NCc1[nH]c2c(c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C18H24N4O/c1-12-7-14(3)22(21-12)11-13(2)19-10-16-8-15-9-17(23-4)5-6-18(15)20-16/h5-9,13,19-20H,10-11H2,1-4H3
• InChIKey: LPKULKSADUNCLV-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][(5-methoxy-1H-indol-2-yl)methyl]amine
• IUPAC传统名: [1-(3,5-dimethylpyrazol-1-yl)propan-2-yl][(5-methoxy-1H-indol-2-yl)methyl]amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propan-2-amine

理论计算性质

JChem

• Acid pKa: 15.994668
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5914642
• LogD (pH = 7.4): 0.9786575
• Log P: 2.3697739
• 摩尔折射率: 103.8856 cm^3
• 极化性: 36.809963 Å^3
• 极化表面积: 54.87 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: 2.71
• LOG S: -2.78
• 极化表面积: 54.87 Å^2
• 可自由旋转的化学键: 6