5-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole

• ChemBase编号: 404179
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC(C1)c1cccc(c1)Cl)C)C
• InChI: InChI=1S/C19H24ClN3O/c1-13(2)9-17-11-18(22(3)21-17)19(24)23-8-7-15(12-23)14-5-4-6-16(20)10-14/h4-6,10-11,13,15H,7-9,12H2,1-3H3
• InChIKey: XQOUCVWRRUYPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole
• IUPAC传统名: 5-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-1-methyl-3-(2-methylpropyl)pyrazole
• 别名: 5-{[3-(3-chlorophenyl)-1-pyrrolidinyl]carbonyl}-3-isobutyl-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6911275
• LogD (pH = 7.4): 3.691211
• Log P: 3.6912122
• 摩尔折射率: 108.9911 cm^3
• 极化性: 37.11842 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.02
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4