(3R,4R)-1-(4-chloro-3-methyl-1H-pyrazole-5-carbonyl)-3-cyclopropyl-4-methylpyrrolidin-3-ol

• ChemBase编号: 489744
• 分子式: C13H18ClN3O2
• 平均质量: 283.75392
• 单一同位素质量: 283.10875451
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C2CC2)O)c(c(n[nH]1)C)Cl
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1[nH]nc(c1Cl)C
• InChI: InChI=1S/C13H18ClN3O2/c1-7-5-17(6-13(7,19)9-3-4-9)12(18)11-10(14)8(2)15-16-11/h7,9,19H,3-6H2,1-2H3,(H,15,16)/t7-,13+/m1/s1
• InChIKey: DUVCEOGQPWRFPF-UHLUBPPHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.268927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6718557
• LogD (pH = 7.4): 0.6189568
• Log P: 0.6726076
• 摩尔折射率: 72.9979 cm^3
• 极化性: 27.639402 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 0.52
• LOG S: -1.71
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2