1-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(5-methylfuran-2-yl)-1H-imidazole

• ChemBase编号: 768612
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1(nc(cc1C)C)CC1(Cn2c(c3oc(cc3)C)ncc2)CC1
• Canonical SMILES: Cc1ccc(o1)c1nccn1CC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H22N4O/c1-13-10-14(2)22(20-13)12-18(6-7-18)11-21-9-8-19-17(21)16-5-4-15(3)23-16/h4-5,8-10H,6-7,11-12H2,1-3H3
• InChIKey: CBEVWEBUFBJVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(5-methylfuran-2-yl)-1H-imidazole
• IUPAC传统名: 1-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(5-methylfuran-2-yl)imidazole
• 别名: 3,5-dimethyl-1-[(1-{[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]methyl}cyclopropyl)methyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3907146
• LogD (pH = 7.4): 2.4900036
• Log P: 2.4914515
• 摩尔折射率: 111.1078 cm^3
• 极化性: 34.292114 Å^3
• 极化表面积: 48.78 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: 0
• Log P: 2.29
• LOG S: -3.42
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 5