1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 513373
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCCn2nc(cc2C)C)CCC1
• Canonical SMILES: Cc1nn(c(c1)C)CCCC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N5O/c1-15-13-16(2)26(24-15)12-6-10-20(27)25-11-5-7-17(14-25)21-22-18-8-3-4-9-19(18)23-21/h3-4,8-9,13,17H,5-7,10-12,14H2,1-2H3,(H,22,23)
• InChIKey: SSQQNIGBNSXDKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• 别名: 2-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.7275305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0093954
• LogD (pH = 7.4): 2.207751
• Log P: 2.2110367
• 摩尔折射率: 116.8506 cm^3
• 极化性: 41.62818 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.39
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5