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

• ChemBase编号: 781764
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(cc(n[nH]1)c1c(O)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)c1ccccc1O)C(C)C
• InChI: InChI=1S/C18H24N4O3/c1-11(2)22-9-15(17(10-22)25-3)19-18(24)14-8-13(20-21-14)12-6-4-5-7-16(12)23/h4-8,11,15,17,23H,9-10H2,1-3H3,(H,19,24)(H,20,21)/t15-,17-/m0/s1
• InChIKey: MMKMTGQMNSOVSB-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.857385
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.74368525
• LogD (pH = 7.4): 1.0010602
• Log P: 1.3436998
• 摩尔折射率: 95.9445 cm^3
• 极化性: 37.754333 Å^3
• 极化表面积: 90.48 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: 3
• Log P: -0.31
• LOG S: -2.18
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 5