4-[(2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-1H-1,3-benzodiazol-6-yl)methyl]morpholin-4-ium

• ChemBase编号: 5695
• 分子式: C19H24N7O2+
• 平均质量: 382.43956
• 单一同位素质量: 382.19914804
• SMILES: O=C(NC1CC1)Nc1c[nH]nc1c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1
• Canonical SMILES: O=C(Nc1c[nH]nc1c1nc2c([nH]1)cc(cc2)C[NH+]1CCOCC1)NC1CC1
• InChI: InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1
• InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: 4-[(2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-1H-1,3-benzodiazol-6-yl)methyl]morpholin-4-ium
• IUPAC传统名: 4-[(2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-3H-1,3-benzodiazol-5-yl)methyl]morpholin-4-ium
• 别名: 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM

登记号

• PubChem SID: 99444538; 160969122
• PubChem CID: 25138280

理论计算性质

JChem

• Acid pKa: 9.82433
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): -0.13926063
• LogD (pH = 7.4): 1.1669968
• Log P: 1.2906103
• 摩尔折射率: 127.6672 cm^3
• 极化性: 41.33145 Å^3
• 极化表面积: 112.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.95
• LOG S: -4.57
• 溶解度: 1.11e-02 g/l

详细说明

DrugBank - DB08067

Drug information: experimental