[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol

• ChemBase编号: 447125
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(C(=O)N2C(C=CC2)CO)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CC=CC1CO
• InChI: InChI=1S/C13H19N3O2/c1-3-6-16-10(2)12(8-14-16)13(18)15-7-4-5-11(15)9-17/h4-5,8,11,17H,3,6-7,9H2,1-2H3
• InChIKey: NXYCQDKUSXQCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol
• IUPAC传统名: [1-(5-methyl-1-propylpyrazole-4-carbonyl)-2,5-dihydropyrrol-2-yl]methanol
• 别名: {1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.052184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50330204
• LogD (pH = 7.4): 0.5033452
• Log P: 0.5033458
• 摩尔折射率: 82.5676 cm^3
• 极化性: 26.06146 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.0
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4