2-(4-{5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol

• ChemBase编号: 536320
• 分子式: C26H26N6O3
• 平均质量: 470.52304
• 单一同位素质量: 470.20663872
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C26H26N6O3/c1-17-6-9-23(35-17)20-10-11-27-26(29-20)32-24(18-7-8-18)19(16-28-32)25(34)31-14-12-30(13-15-31)21-4-2-3-5-22(21)33/h2-6,9-11,16,18,33H,7-8,12-15H2,1H3
• InChIKey: PZELLOZYCIDVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol
• IUPAC传统名: 2-(4-{5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperazin-1-yl)phenol
• 别名: 2-[4-({5-cyclopropyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1-piperazinyl]phenol

理论计算性质

JChem

• Acid pKa: 10.1981945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4629068
• LogD (pH = 7.4): 3.4625292
• Log P: 3.463221
• 摩尔折射率: 133.0792 cm^3
• 极化性: 50.08607 Å^3
• 极化表面积: 100.52 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: 7
• 质子供体: 1
• Log P: 2.95
• LOG S: -7.38
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5