1-(cyclohexyloxy)-3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)propan-2-ol

• ChemBase编号: 660657
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(c(nn(c1)CC=C)C)CNCC(COC1CCCCC1)O
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCC(COC1CCCCC1)O
• InChI: InChI=1S/C17H29N3O2/c1-3-9-20-12-15(14(2)19-20)10-18-11-16(21)13-22-17-7-5-4-6-8-17/h3,12,16-18,21H,1,4-11,13H2,2H3
• InChIKey: NMUHMOILBIKXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexyloxy)-3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)propan-2-ol
• IUPAC传统名: 1-(cyclohexyloxy)-3-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)propan-2-ol
• 别名: 1-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-3-(cyclohexyloxy)propan-2-ol

理论计算性质

JChem

• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.10588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94478214
• LogD (pH = 7.4): 0.68174267
• Log P: 1.9440348
• 摩尔折射率: 99.9838 cm^3
• 极化性: 34.69999 Å^3

Provided by Chembridge

• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.02