(3R,4R)-3-cyclopropyl-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 628225
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C)C
• InChI: InChI=1S/C17H27N3O3/c1-4-23-8-7-20-15(9-13(3)18-20)16(21)19-10-12(2)17(22,11-19)14-5-6-14/h9,12,14,22H,4-8,10-11H2,1-3H3/t12-,17+/m1/s1
• InChIKey: NXFLHAFOQJRXOR-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.93374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5019655
• LogD (pH = 7.4): 0.50206995
• Log P: 0.50207144
• 摩尔折射率: 99.2012 cm^3
• 极化性: 33.64672 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.38
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6