5-(2-fluorophenoxymethyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 559842
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C19H23FN4O3/c20-14-5-1-2-6-18(14)27-10-13-9-15(23-22-13)19(25)21-16-11-26-12-17(16)24-7-3-4-8-24/h1-2,5-6,9,16-17H,3-4,7-8,10-12H2,(H,21,25)(H,22,23)/t16-,17-/m0/s1
• InChIKey: XKPQIWBHYPNETI-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.107435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44414273
• LogD (pH = 7.4): 1.2439321
• Log P: 1.5084054
• 摩尔折射率: 98.4932 cm^3
• 极化性: 37.313213 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.0
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6