2-{methyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}-1-phenylethan-1-ol

• ChemBase编号: 580044
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(c(n(nc1)CCC)C)CN(CC(c1ccccc1)O)C
• Canonical SMILES: CCCn1ncc(c1C)CN(CC(c1ccccc1)O)C
• InChI: InChI=1S/C17H25N3O/c1-4-10-20-14(2)16(11-18-20)12-19(3)13-17(21)15-8-6-5-7-9-15/h5-9,11,17,21H,4,10,12-13H2,1-3H3
• InChIKey: PLLHARMIDSTDHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}-1-phenylethan-1-ol
• IUPAC传统名: 2-{methyl[(5-methyl-1-propylpyrazol-4-yl)methyl]amino}-1-phenylethanol
• 别名: 2-{methyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.111533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11429561
• LogD (pH = 7.4): 1.6598439
• Log P: 2.5155325
• 摩尔折射率: 98.5015 cm^3
• 极化性: 33.450424 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.81
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7