(3R,4R)-3-cyclopropyl-4-methyl-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 746469
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C2CC2)O)cc(n[nH]1)C(C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C15H23N3O2/c1-9(2)12-6-13(17-16-12)14(19)18-7-10(3)15(20,8-18)11-4-5-11/h6,9-11,20H,4-5,7-8H2,1-3H3,(H,16,17)/t10-,15+/m1/s1
• InChIKey: LVVUUPYBOCRXJJ-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-(5-isopropyl-2H-pyrazole-3-carbonyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.719842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3119589
• LogD (pH = 7.4): 1.3100601
• Log P: 1.312085
• 摩尔折射率: 77.3945 cm^3
• 极化性: 29.33584 Å^3
• 极化表面积: 69.22 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: 2
• Log P: -0.06
• LOG S: -2.48
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3