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

• ChemBase编号: 368795
• 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)COc1cc(F)ccc1)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C19H23FN4O3/c20-13-4-3-5-15(8-13)27-10-14-9-16(23-22-14)19(25)21-17-11-26-12-18(17)24-6-1-2-7-24/h3-5,8-9,17-18H,1-2,6-7,10-12H2,(H,21,25)(H,22,23)/t17-,18-/m0/s1
• InChIKey: ZKUWAXKKBUKOGW-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.107485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44414353
• LogD (pH = 7.4): 1.243932
• Log P: 1.5084077
• 摩尔折射率: 98.4932 cm^3
• 极化性: 37.31289 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: 1.35
• LOG S: -3.08
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6