(3S,4R)-3-ethyl-4-methyl-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 504794
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H29N5O2/c1-7-14-11-24(9-8-19(14,4)26)18(25)16-10-15(21-23(16)6)17-12(2)20-22(5)13(17)3/h10,14,26H,7-9,11H2,1-6H3/t14-,19+/m0/s1
• InChIKey: LLRZLYQZOUQTFP-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-[(1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazol-5-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93246883
• LogD (pH = 7.4): 0.93348217
• Log P: 0.93349516
• 摩尔折射率: 124.4994 cm^3
• 极化性: 39.412743 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.37
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 3