[(1,5-dimethyl-1H-indazol-3-yl)methyl][1-(3-methoxyphenyl)propan-2-yl]amine

• ChemBase编号: 674711
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: n1n(c2c(c1CNC(Cc1cc(OC)ccc1)C)cc(cc2)C)C
• Canonical SMILES: COc1cccc(c1)CC(NCc1nn(c2c1cc(C)cc2)C)C
• InChI: InChI=1S/C20H25N3O/c1-14-8-9-20-18(10-14)19(22-23(20)3)13-21-15(2)11-16-6-5-7-17(12-16)24-4/h5-10,12,15,21H,11,13H2,1-4H3
• InChIKey: LPMJDPMQUHQCQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-indazol-3-yl)methyl][1-(3-methoxyphenyl)propan-2-yl]amine
• IUPAC传统名: [(1,5-dimethylindazol-3-yl)methyl][1-(3-methoxyphenyl)propan-2-yl]amine
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-(3-methoxyphenyl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8168562
• LogD (pH = 7.4): 2.3027964
• Log P: 3.845264
• 摩尔折射率: 109.3057 cm^3
• 极化性: 39.153084 Å^3
• 极化表面积: 39.08 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: 1
• Log P: 3.83
• LOG S: -3.82
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6