2,6-dimethyl-4-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl acetate

• ChemBase编号: 451046
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(Cn2nccc2)CCC1)Cc1cc(c(c(c1)C)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CN1CCCC1Cn1cccn1
• InChI: InChI=1S/C19H25N3O2/c1-14-10-17(11-15(2)19(14)24-16(3)23)12-21-8-4-6-18(21)13-22-9-5-7-20-22/h5,7,9-11,18H,4,6,8,12-13H2,1-3H3
• InChIKey: RHCZRWQRVHXXST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-{[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl acetate
• 别名: 2,6-dimethyl-4-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12648837
• LogD (pH = 7.4): 1.784122
• Log P: 3.2438917
• 摩尔折射率: 106.0191 cm^3
• 极化性: 36.449524 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.19
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6