N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 467716
• 分子式: C25H26N6O2
• 平均质量: 442.51294
• 单一同位素质量: 442.2117241
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(C(=O)Nc2ccc(c3nc4c([nH]3)cccc4)cc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H26N6O2/c1-16-15-22(30(2)29-16)25(33)31-13-11-18(12-14-31)24(32)26-19-9-7-17(8-10-19)23-27-20-5-3-4-6-21(20)28-23/h3-10,15,18H,11-14H2,1-2H3,(H,26,32)(H,27,28)
• InChIKey: RDCSSVYVNSRTAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.520004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4110777
• LogD (pH = 7.4): 2.5664525
• Log P: 2.5689106
• 摩尔折射率: 148.9735 cm^3
• 极化性: 49.190132 Å^3
• 极化表面积: 95.91 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: 2
• Log P: 2.22
• LOG S: -7.21
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4