1-({3-[3-(morpholin-4-yl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 524540
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(C(=O)N2CC(C2)N2CCOCC2)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c26-19(24-11-15(12-24)23-5-7-27-8-6-23)17-9-14(21-22-17)10-25-13-20-16-3-1-2-4-18(16)25/h1-4,9,13,15H,5-8,10-12H2,(H,21,22)
• InChIKey: BAQAZNQTYPTWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[3-(morpholin-4-yl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-({5-[3-(morpholin-4-yl)azetidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-1,3-benzodiazole
• 别名: 1-({3-[(3-morpholin-4-ylazetidin-1-yl)carbonyl]-1H-pyrazol-5-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.488716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3430296
• LogD (pH = 7.4): 0.7921945
• Log P: 0.80406725
• 摩尔折射率: 101.3373 cm^3
• 极化性: 39.302456 Å^3
• 极化表面积: 79.28 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: 5
• 质子供体: 1
• Log P: -1.45
• LOG S: -1.94
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 4