2-methyl-4-(4-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}phenyl)butan-2-ol

• ChemBase编号: 777759
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H30N4O/c1-15(2)23-14-20-21-18(23)13-22(5)12-17-8-6-16(7-9-17)10-11-19(3,4)24/h6-9,14-15,24H,10-13H2,1-5H3
• InChIKey: XUXLSIQFHBDWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}phenyl)butan-2-ol
• IUPAC传统名: 4-[4-({[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-(4-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.280029
• LogD (pH = 7.4): 2.2451684
• Log P: 2.2934513
• 摩尔折射率: 101.0043 cm^3
• 极化性: 38.100754 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.91
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8