3,4,4-trimethyl-1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 563990
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)c1cc(n(n1)C)c1cccs1
• InChI: InChI=1S/C16H21N3O2S/c1-15(2)9-19(10-16(15,3)21)14(20)11-8-12(18(4)17-11)13-6-5-7-22-13/h5-8,21H,9-10H2,1-4H3
• InChIKey: XCPOKEAOQQPNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,4-trimethyl-1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3,4,4-trimethyl-1-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]pyrrolidin-3-ol
• 别名: 3,4,4-trimethyl-1-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.157348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9396743
• LogD (pH = 7.4): 1.9396747
• Log P: 1.9396749
• 摩尔折射率: 97.6212 cm^3
• 极化性: 34.131054 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.84
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2