3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 705039
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N[C@H]1CN(C[C@@H]1OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1[nH]nc(c1)c1ccccc1F)C(C)C
• InChI: InChI=1S/C18H23FN4O2/c1-11(2)23-9-16(17(10-23)25-3)20-18(24)15-8-14(21-22-15)12-6-4-5-7-13(12)19/h4-8,11,16-17H,9-10H2,1-3H3,(H,20,24)(H,21,22)/t16-,17-/m0/s1
• InChIKey: LKLVOXDQWZUPPT-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-[(3S*,4S*)-1-isopropyl-4-methoxy-3-pyrrolidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.103428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29817486
• LogD (pH = 7.4): 1.4536645
• Log P: 1.8429822
• 摩尔折射率: 94.18 cm^3
• 极化性: 36.81215 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.78
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5