3-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1-ethylpiperidine

• ChemBase编号: 600655
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: n1(c(c(nc1)c1ccccc1)C1CN(CCC1)CC)Cc1c([nH]nc1C)C
• Canonical SMILES: CCN1CCCC(C1)c1n(cnc1c1ccccc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H29N5/c1-4-26-12-8-11-19(13-26)22-21(18-9-6-5-7-10-18)23-15-27(22)14-20-16(2)24-25-17(20)3/h5-7,9-10,15,19H,4,8,11-14H2,1-3H3,(H,24,25)
• InChIKey: BNFNMIQRKBXAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1-ethylpiperidine
• IUPAC传统名: 3-{3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-phenylimidazol-4-yl}-1-ethylpiperidine
• 别名: 3-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1-ethylpiperidine

理论计算性质

JChem

• Acid pKa: 16.07825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4229486
• LogD (pH = 7.4): 1.3179452
• Log P: 3.199641
• 摩尔折射率: 112.0349 cm^3
• 极化性: 43.435265 Å^3
• 极化表面积: 49.74 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: 3.19
• LOG S: -3.56
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5