1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 717359
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H21N5O2/c1-15-3-2-6-21-18(15)23-9-11-24(12-10-23)19(25)17-5-4-16(26-17)13-22-8-7-20-14-22/h2-8,14H,9-13H2,1H3
• InChIKey: WVRSDRRODTTXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.02428693
• LogD (pH = 7.4): 1.5329535
• Log P: 1.7096114
• 摩尔折射率: 99.4087 cm^3
• 极化性: 36.464546 Å^3
• 极化表面积: 67.4 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: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.1
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4