2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 514676
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1(nc(c(c1C)CC(=O)N1CCC(Cn2c(ncc2)C)CC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1ccnc1C)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C23H29N5O/c1-17-22(18(2)28(25-17)21-7-5-4-6-8-21)15-23(29)26-12-9-20(10-13-26)16-27-14-11-24-19(27)3/h4-8,11,14,20H,9-10,12-13,15-16H2,1-3H3
• InChIKey: VUNIGXKVHXJZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-{4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}ethanone
• 别名: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

Provided by Chembridge

• LOG S: -4.33
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.67

JChem

• 摩尔折射率: 115.7153 cm^3
• 极化性: 44.233982 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1533467
• LogD (pH = 7.4): 1.9226017
• Log P: 2.1669075