1-{[3-(2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazol-5-yl]methyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 704733
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N1CC=CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)N1CC=CC1
• InChI: InChI=1S/C17H17N5O/c1-12-18-14-6-2-3-7-16(14)22(12)11-13-10-15(20-19-13)17(23)21-8-4-5-9-21/h2-7,10H,8-9,11H2,1H3,(H,19,20)
• InChIKey: MPRFTBIJWAZLTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazol-5-yl]methyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 1-{[5-(2,5-dihydropyrrole-1-carbonyl)-2H-pyrazol-3-yl]methyl}-2-methyl-1,3-benzodiazole
• 别名: 1-{[3-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-1H-pyrazol-5-yl]methyl}-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.454479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9412694
• LogD (pH = 7.4): 1.5691882
• Log P: 1.5944365
• 摩尔折射率: 89.3328 cm^3
• 极化性: 33.80409 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: 0.14
• LOG S: -2.87
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3