methyl 1-methyl-4-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-pyrazole-5-carboxylate

• ChemBase编号: 747842
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(cnn1C)c1ccc(C(N2CCCC2)C)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)ncc1c1ccc(cc1)C(N1CCCC1)C
• InChI: InChI=1S/C18H23N3O2/c1-13(21-10-4-5-11-21)14-6-8-15(9-7-14)16-12-19-20(2)17(16)18(22)23-3/h6-9,12-13H,4-5,10-11H2,1-3H3
• InChIKey: TZPRVTYBYGNSDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-4-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 2-methyl-4-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazole-3-carboxylate
• 别名: methyl 1-methyl-4-[4-(1-pyrrolidin-1-ylethyl)phenyl]-1H-pyrazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.70527136
• LogD (pH = 7.4): 0.34272134
• Log P: 2.7355785
• 摩尔折射率: 102.5029 cm^3
• 极化性: 36.13541 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.28
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5