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

• ChemBase编号: 472335
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(n2c(nc3c2ccc(c3)F)C2CCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)c1cc(nn1C)C)C1CCC1
• InChI: InChI=1S/C22H26FN5O/c1-14-12-20(26(2)25-14)22(29)27-10-8-17(9-11-27)28-19-7-6-16(23)13-18(19)24-21(28)15-4-3-5-15/h6-7,12-13,15,17H,3-5,8-11H2,1-2H3
• InChIKey: UUNYLDRHULNLMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0803082
• LogD (pH = 7.4): 2.5486152
• Log P: 2.560418
• 摩尔折射率: 120.2877 cm^3
• 极化性: 42.102116 Å^3
• 极化表面积: 55.95 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -6.76
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3