1-(cyclopropylmethyl)-3-[3-(1-methyl-1H-imidazol-5-yl)phenyl]-1H-pyrazole

• ChemBase编号: 361977
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: n1n(ccc1c1cc(c2n(cnc2)C)ccc1)CC1CC1
• Canonical SMILES: Cn1cncc1c1cccc(c1)c1ccn(n1)CC1CC1
• InChI: InChI=1S/C17H18N4/c1-20-12-18-10-17(20)15-4-2-3-14(9-15)16-7-8-21(19-16)11-13-5-6-13/h2-4,7-10,12-13H,5-6,11H2,1H3
• InChIKey: XDXQGSHHUIDYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-[3-(1-methyl-1H-imidazol-5-yl)phenyl]-1H-pyrazole
• IUPAC传统名: 1-(cyclopropylmethyl)-3-[3-(3-methylimidazol-4-yl)phenyl]pyrazole
• 别名: 1-(cyclopropylmethyl)-3-[3-(1-methyl-1H-imidazol-5-yl)phenyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4045954
• LogD (pH = 7.4): 2.852081
• Log P: 2.8871913
• 摩尔折射率: 94.5328 cm^3
• 极化性: 34.25525 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.02
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4