1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine

• ChemBase编号: 410436
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCN(CC1)CCN1CCCC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CCN(CC1)CCN1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-17-19(23-20(22-17)18-7-3-2-4-8-18)21(27)26-15-13-25(14-16-26)12-11-24-9-5-6-10-24/h2-4,7-8H,5-6,9-16H2,1H3,(H,22,23)
• InChIKey: XQHSQZAEJFXADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine
• 别名: 1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-4-(2-pyrrolidin-1-ylethyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.6080065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3722961
• LogD (pH = 7.4): -0.09704651
• Log P: 1.8138269
• 摩尔折射率: 119.3741 cm^3
• 极化性: 42.030003 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.81
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5