1-{[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 841837
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1nn(c(c1CN1CCC(C1)(O)c1ccccc1C)N1CCOCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-16-6-4-5-7-19(16)21(26)8-9-24(15-21)14-18-17(2)22-23(3)20(18)25-10-12-27-13-11-25/h4-7,26H,8-15H2,1-3H3
• InChIKey: GXEKLRHXAMDSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{[1,3-dimethyl-5-(morpholin-4-yl)pyrazol-4-yl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-[(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.679664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1070822
• LogD (pH = 7.4): 0.61936456
• Log P: 1.8724703
• 摩尔折射率: 119.2543 cm^3
• 极化性: 41.096817 Å^3
• 极化表面积: 53.76 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.5
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4