2-methyl-1-phenyl-5-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 469207
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(nc2c(n1c1ccccc1)ccc(C(=O)N1CC(c3n[nH]cc3)CCC1)c2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2c1ccccc1)C)N1CCCC(C1)c1n[nH]cc1
• InChI: InChI=1S/C23H23N5O/c1-16-25-21-14-17(9-10-22(21)28(16)19-7-3-2-4-8-19)23(29)27-13-5-6-18(15-27)20-11-12-24-26-20/h2-4,7-12,14,18H,5-6,13,15H2,1H3,(H,24,26)
• InChIKey: SBLUCKBNCVJGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-phenyl-5-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-1-phenyl-5-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-1,3-benzodiazole
• 别名: 2-methyl-1-phenyl-5-{[3-(1H-pyrazol-3-yl)piperidin-1-yl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 14.342578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3068142
• LogD (pH = 7.4): 3.4216602
• Log P: 3.4233594
• 摩尔折射率: 123.1957 cm^3
• 极化性: 44.420322 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.37
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3