N-[1-(4-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]oxane-4-carboxamide

• ChemBase编号: 622535
• 分子式: C26H28N6O3
• 平均质量: 472.53892
• 单一同位素质量: 472.22228879
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)c1ccc(n2ncc(c2)NC(=O)C2CCOCC2)cc1
• Canonical SMILES: O=C(C1CCOCC1)Nc1cnn(c1)c1ccc(cc1)C(=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H28N6O3/c1-31-23-5-3-2-4-22(23)30-24(31)10-13-27-25(33)18-6-8-21(9-7-18)32-17-20(16-28-32)29-26(34)19-11-14-35-15-12-19/h2-9,16-17,19H,10-15H2,1H3,(H,27,33)(H,29,34)
• InChIKey: WAOSOKIUJAPJHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]oxane-4-carboxamide
• IUPAC传统名: N-[1-(4-{[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]carbamoyl}phenyl)pyrazol-4-yl]oxane-4-carboxamide
• 别名: N-{1-[4-({[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1614432
• LogD (pH = 7.4): 2.3339012
• Log P: 2.3366835
• 摩尔折射率: 134.4547 cm^3
• 极化性: 51.799698 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.53
• LOG S: -7.08
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 7