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

• ChemBase编号: 397348
• 分子式: C26H26N6O2
• 平均质量: 454.52364
• 单一同位素质量: 454.2117241
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H26N6O2/c1-18-7-10-23(34-18)22-11-12-27-26(29-22)32-24(19-8-9-19)21(17-28-32)25(33)31-15-13-30(14-16-31)20-5-3-2-4-6-20/h2-7,10-12,17,19H,8-9,13-16H2,1H3
• InChIKey: LOYZJLLZRVWMEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(5-methylfuran-2-yl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-4-(5-methylfuran-2-yl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-phenyl-1-piperazinyl)carbonyl]-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): 3.7631485
• LogD (pH = 7.4): 3.7667406
• Log P: 3.7667866
• 摩尔折射率: 131.0983 cm^3
• 极化性: 49.47463 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: -6.86
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5