4-({2-[1-(trimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 344393
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(nn(c1C)C)C)C(=O)N1CCC(c2n(ccn2)Cc2ccncc2)CC1
• Canonical SMILES: Cc1nn(c(c1C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)C)C
• InChI: InChI=1S/C21H26N6O/c1-15-19(16(2)25(3)24-15)21(28)26-11-6-18(7-12-26)20-23-10-13-27(20)14-17-4-8-22-9-5-17/h4-5,8-10,13,18H,6-7,11-12,14H2,1-3H3
• InChIKey: SZKFJOLMCDTXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(trimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(trimethylpyrazole-4-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.104638204
• LogD (pH = 7.4): 1.00151
• Log P: 1.0348034
• 摩尔折射率: 120.1185 cm^3
• 极化性: 40.60829 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -2.1
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4