1-{[1-(2,3,5,6-tetramethylbenzoyl)pyrrolidin-2-yl]methyl}-1H-pyrazole

• ChemBase编号: 334750
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C(=O)(c1c(c(cc(c1C)C)C)C)N1C(Cn2nccc2)CCC1
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C19H25N3O/c1-13-11-14(2)16(4)18(15(13)3)19(23)22-10-5-7-17(22)12-21-9-6-8-20-21/h6,8-9,11,17H,5,7,10,12H2,1-4H3
• InChIKey: VGZRTORQAHDSIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,3,5,6-tetramethylbenzoyl)pyrrolidin-2-yl]methyl}-1H-pyrazole
• IUPAC传统名: 1-{[1-(2,3,5,6-tetramethylbenzoyl)pyrrolidin-2-yl]methyl}pyrazole
• 别名: 1-{[1-(2,3,5,6-tetramethylbenzoyl)pyrrolidin-2-yl]methyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.019937
• LogD (pH = 7.4): 4.0200677
• Log P: 4.020069
• 摩尔折射率: 105.2982 cm^3
• 极化性: 35.09858 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.35
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3