N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 619669
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C18H23FN4O3/c1-3-25-17-10-23(2)9-16(17)20-18(24)15-8-13(21-22-15)11-26-14-6-4-5-12(19)7-14/h4-8,16-17H,3,9-11H2,1-2H3,(H,20,24)(H,21,22)/t16-,17-/m0/s1
• InChIKey: RXMAKVRHYPELDO-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.106879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26940897
• LogD (pH = 7.4): 1.3287182
• Log P: 1.5164429
• 摩尔折射率: 95.7008 cm^3
• 极化性: 36.196644 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.27
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7