(3-{[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 353748
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N2CC(Cc3cc(CO)ccc3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(C1)Cc1cccc(c1)CO
• InChI: InChI=1S/C20H27N3O2/c1-3-8-23-15(2)19(12-21-23)20(25)22-9-7-17(13-22)10-16-5-4-6-18(11-16)14-24/h4-6,11-12,17,24H,3,7-10,13-14H2,1-2H3
• InChIKey: UHZHAUJCSLJBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [3-({1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3597393
• LogD (pH = 7.4): 2.3597825
• Log P: 2.3597832
• 摩尔折射率: 111.78 cm^3
• 极化性: 37.708454 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.61
• LOG S: -3.06
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6