2-[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]-4,5,6,7-tetramethyl-1H-1,3-benzodiazole

• ChemBase编号: 785023
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2nc3c([nH]2)c(c(c(c3C)C)C)C)c(n(nc1C)C)N1CCOCC1
• Canonical SMILES: Cc1nn(c(c1c1[nH]c2c(n1)c(C)c(c(c2C)C)C)N1CCOCC1)C
• InChI: InChI=1S/C20H27N5O/c1-11-12(2)14(4)18-17(13(11)3)21-19(22-18)16-15(5)23-24(6)20(16)25-7-9-26-10-8-25/h7-10H2,1-6H3,(H,21,22)
• InChIKey: YOYYVEDKBNZINQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]-4,5,6,7-tetramethyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1,3-dimethyl-5-(morpholin-4-yl)pyrazol-4-yl]-4,5,6,7-tetramethyl-1H-1,3-benzodiazole
• 别名: 2-(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)-4,5,6,7-tetramethyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.1796875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.230515
• LogD (pH = 7.4): 3.8551633
• Log P: 3.8760245
• 摩尔折射率: 126.4862 cm^3
• 极化性: 40.77263 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.08
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 2