[(3,7-dimethyl-1H-indol-2-yl)methyl]({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl})methylamine

• ChemBase编号: 546097
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1([nH]c2c(c1C)cccc2C)CN(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1[nH]c2c(c1C)cccc2C)C
• InChI: InChI=1S/C18H25N5O/c1-13-6-5-7-15-14(2)16(20-18(13)15)10-22(3)11-17-21-19-12-23(17)8-9-24-4/h5-7,12,20H,8-11H2,1-4H3
• InChIKey: AQRHAQZDBOSWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,7-dimethyl-1H-indol-2-yl)methyl]({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl})methylamine
• IUPAC传统名: [(3,7-dimethyl-1H-indol-2-yl)methyl]({[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl})methylamine
• 别名: 1-(3,7-dimethyl-1H-indol-2-yl)-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 17.091902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0000911
• LogD (pH = 7.4): 1.8231151
• Log P: 1.8556669
• 摩尔折射率: 98.6979 cm^3
• 极化性: 37.780384 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.56
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7