(3S,4S)-1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 576361
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: N1(C(=O)c2n[nH]c(c2)COc2cc(F)ccc2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C19H23FN4O3/c20-13-4-3-5-15(8-13)27-12-14-9-16(22-21-14)19(26)24-10-17(18(25)11-24)23-6-1-2-7-23/h3-5,8-9,17-18,25H,1-2,6-7,10-12H2,(H,21,22)/t17-,18-/m0/s1
• InChIKey: UIRQYCWOHWKKLW-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 10.084016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2702658
• LogD (pH = 7.4): 0.4998899
• Log P: 1.188626
• 摩尔折射率: 98.6387 cm^3
• 极化性: 37.24342 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.72
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5