N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 4915
• 分子式: C22H17Cl2FN4O2
• 平均质量: 459.3003832
• 单一同位素质量: 458.07125938
• SMILES: c1c(c2c(c[nH]n2)c2cccc(c2)Cl)cc(C(=O)N[C@@H](c2ccc(F)c(Cl)c2)CO)[nH]1
• Canonical SMILES: OC[C@H](c1ccc(c(c1)Cl)F)NC(=O)c1[nH]cc(c1)c1n[nH]cc1c1cccc(c1)Cl
• InChI: InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1
• InChIKey: YMUYGRBBEDYUOP-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide
• 别名: (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE

登记号

• PubChem SID: 99443735; 160968347
• PubChem CID: 16115004

理论计算性质

JChem

• Acid pKa: 11.538305
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 4.4768023
• LogD (pH = 7.4): 4.476831
• Log P: 4.476862
• 摩尔折射率: 118.6583 cm^3
• 极化性: 46.89451 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.66
• LOG S: -5.34
• 溶解度: 2.08e-03 g/l

详细说明

DrugBank - DB07264

Drug information: experimental