2-[4-(4-benzylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]-4-(5-methylfuran-2-yl)pyrimidine

• ChemBase编号: 792436
• 分子式: C27H28N6O2
• 平均质量: 468.55022
• 单一同位素质量: 468.22737417
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H28N6O2/c1-19-7-10-24(35-19)23-11-12-28-27(30-23)33-25(21-8-9-21)22(17-29-33)26(34)32-15-13-31(14-16-32)18-20-5-3-2-4-6-20/h2-7,10-12,17,21H,8-9,13-16,18H2,1H3
• InChIKey: UNFVBOBTKSUJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-benzylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]-4-(5-methylfuran-2-yl)pyrimidine
• IUPAC传统名: 2-[4-(4-benzylpiperazine-1-carbonyl)-5-cyclopropylpyrazol-1-yl]-4-(5-methylfuran-2-yl)pyrimidine
• 别名: 2-{4-[(4-benzyl-1-piperazinyl)carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}-4-(5-methyl-2-furyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2795815
• LogD (pH = 7.4): 3.5024176
• Log P: 3.6001394
• 摩尔折射率: 135.2124 cm^3
• 极化性: 51.700733 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.45
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6