3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 639048
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CCC(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1)CCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H25N5O/c1-13-10-17-18(11-14(13)2)23-19(22-17)5-6-20(26)25-9-3-4-15(12-25)16-7-8-21-24-16/h7-8,10-11,15H,3-6,9,12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: RKQUQRGZLYPFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 5,6-dimethyl-2-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.279311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7517412
• LogD (pH = 7.4): 2.316735
• Log P: 2.333661
• 摩尔折射率: 102.3292 cm^3
• 极化性: 39.784187 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.24
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4