2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 758703
• 分子式: C18H21FN6O2
• 平均质量: 372.3967432
• 单一同位素质量: 372.17100216
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)N1C(c2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: COc1nn(c(c1NC(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F)C)C
• InChI: InChI=1S/C18H21FN6O2/c1-10-15(17(27-3)23-24(10)2)22-18(26)25-8-4-5-14(25)16-20-12-7-6-11(19)9-13(12)21-16/h6-7,9,14H,4-5,8H2,1-3H3,(H,20,21)(H,22,26)
• InChIKey: WOHVZHPJNWWYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-(3-methoxy-1,5-dimethylpyrazol-4-yl)pyrrolidine-1-carboxamide
• 别名: 2-(5-fluoro-1H-benzimidazol-2-yl)-N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.16
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.124321
• LogD (pH = 7.4): 2.231208
• Log P: 2.2333238
• 摩尔折射率: 110.5737 cm^3
• 极化性: 37.601246 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.279252
• 质子受体: 4