2-{5-cyclopropyl-4-[4-(4-methylphenyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(furan-2-yl)pyrimidine

• ChemBase编号: 606901
• 分子式: C26H26N6O2
• 平均质量: 454.52364
• 单一同位素质量: 454.2117241
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C1CC1)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C26H26N6O2/c1-18-4-8-20(9-5-18)30-12-14-31(15-13-30)25(33)21-17-28-32(24(21)19-6-7-19)26-27-11-10-22(29-26)23-3-2-16-34-23/h2-5,8-11,16-17,19H,6-7,12-15H2,1H3
• InChIKey: OTUHILFAKPDAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[4-(4-methylphenyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(furan-2-yl)pyrimidine
• IUPAC传统名: 2-{5-cyclopropyl-4-[4-(4-methylphenyl)piperazine-1-carbonyl]pyrazol-1-yl}-4-(furan-2-yl)pyrimidine
• 别名: 2-(5-cyclopropyl-4-{[4-(4-methylphenyl)-1-piperazinyl]carbonyl}-1H-pyrazol-1-yl)-4-(2-furyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0710115
• LogD (pH = 7.4): 4.080524
• Log P: 4.0806465
• 摩尔折射率: 130.9898 cm^3
• 极化性: 49.47477 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: 3.16
• LOG S: -6.75
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5