[2,4,6-trimethyl-3-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}methyl)phenyl]methanol

• ChemBase编号: 585386
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(n(ncc1)C)C(NCc1c(c(c(cc1C)C)CO)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NCc1c(C)cc(c(c1C)CO)C
• InChI: InChI=1S/C18H27N3O/c1-6-17(18-7-8-20-21(18)5)19-10-15-12(2)9-13(3)16(11-22)14(15)4/h7-9,17,19,22H,6,10-11H2,1-5H3
• InChIKey: XNDRDZZCTRNBBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,4,6-trimethyl-3-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}methyl)phenyl]methanol
• IUPAC传统名: [2,4,6-trimethyl-3-({[1-(2-methylpyrazol-3-yl)propyl]amino}methyl)phenyl]methanol
• 别名: [2,4,6-trimethyl-3-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5065583
• LogD (pH = 7.4): 2.1777444
• Log P: 3.3159409
• 摩尔折射率: 103.5818 cm^3
• 极化性: 35.136208 Å^3
• 极化表面积: 50.08 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: 2
• Log P: 1.93
• LOG S: -2.04
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6