2-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 335997
• 分子式: C17H17F2N5O
• 平均质量: 345.3465864
• 单一同位素质量: 345.14011663
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2nn(cc2)C(F)F)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C17H17F2N5O/c1-10-4-5-11-13(9-10)21-15(20-11)14-3-2-7-23(14)16(25)12-6-8-24(22-12)17(18)19/h4-6,8-9,14,17H,2-3,7H2,1H3,(H,20,21)
• InChIKey: WFDAJKVBNGHFBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[1-(difluoromethyl)pyrazole-3-carbonyl]pyrrolidin-2-yl}-5-methyl-3H-1,3-benzodiazole
• 别名: 2-(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2-pyrrolidinyl)-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.064563
• LogD (pH = 7.4): 3.2242439
• Log P: 3.2267797
• 摩尔折射率: 98.6477 cm^3
• 极化性: 33.582733 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.1
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3