5-fluoro-2-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 628036
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F)C)C
• InChI: InChI=1S/C20H24FN5O/c1-12(2)9-14-11-18(25(3)24-14)20(27)26-8-4-5-17(26)19-22-15-7-6-13(21)10-16(15)23-19/h6-7,10-12,17H,4-5,8-9H2,1-3H3,(H,22,23)
• InChIKey: CLBXNDIZYDXTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-{1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.466977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9177012
• LogD (pH = 7.4): 3.0253363
• Log P: 3.0269465
• 摩尔折射率: 112.4315 cm^3
• 极化性: 39.226284 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.23
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4