3,4,4-trimethyl-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 370925
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(C(=O)N2CC(C(C2)(O)C)(C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CC(C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H25N3O2/c1-6-7-18-11(2)12(8-16-18)13(19)17-9-14(3,4)15(5,20)10-17/h8,20H,6-7,9-10H2,1-5H3
• InChIKey: YDAYTHPMHHRZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,4-trimethyl-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3,4,4-trimethyl-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-ol
• 别名: 3,4,4-trimethyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.157426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2882977
• LogD (pH = 7.4): 1.288341
• Log P: 1.2883416
• 摩尔折射率: 90.5119 cm^3
• 极化性: 29.978165 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.9
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3