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

• ChemBase编号: 468460
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ncccc3)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H26N6O/c1-16(2)27-14-18(13-24-27)21(28)25-10-6-17(7-11-25)20-23-9-12-26(20)15-19-5-3-4-8-22-19/h3-5,8-9,12-14,16-17H,6-7,10-11,15H2,1-2H3
• InChIKey: WGYQBUKQYKBYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 2-({2-[1-(1-isopropylpyrazole-4-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.11
• LOG S: -2.06
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.80456126
• LogD (pH = 7.4): 1.5298254
• Log P: 1.5587268
• 摩尔折射率: 119.0225 cm^3
• 极化性: 40.767082 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4