[(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 409212
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1[nH]c2c(c1C)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C18H25N5O/c1-12(2)23-11-19-21-18(23)10-22(4)9-17-13(3)15-8-14(24-5)6-7-16(15)20-17/h6-8,11-12,20H,9-10H2,1-5H3
• InChIKey: AVLGXKAZYNJHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl][(5-methoxy-3-methyl-1H-indol-2-yl)methyl]methylamine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 17.042685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1614314
• LogD (pH = 7.4): 1.9733832
• Log P: 2.0049326
• 摩尔折射率: 98.2438 cm^3
• 极化性: 37.841663 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.83
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6