1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 841113
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(C1)(O)c1ccccc1C)C
• InChI: InChI=1S/C19H25N3O/c1-4-10-22-13-17(16(3)20-22)12-21-11-9-19(23,14-21)18-8-6-5-7-15(18)2/h4-8,13,23H,1,9-12,14H2,2-3H3
• InChIKey: KVGGGEFPAXIRLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.679697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43394947
• LogD (pH = 7.4): 1.2563432
• Log P: 2.6248858
• 摩尔折射率: 105.6606 cm^3
• 极化性: 36.16832 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.77
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5