2-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 637622
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20ClN5O/c1-11-15(19)16(22-23(11)2)18(25)24-9-5-6-12(10-24)17-20-13-7-3-4-8-14(13)21-17/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,20,21)
• InChIKey: MKEARCHKHUZXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 2-{1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5249083
• LogD (pH = 7.4): 2.7202404
• Log P: 2.7234871
• 摩尔折射率: 108.4091 cm^3
• 极化性: 37.80197 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.47
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2