N-{1-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}oxolane-3-carboxamide

• ChemBase编号: 418532
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: n1(ncc(c1)NC(=O)C1COCC1)c1ccc(C(=O)N2CCN(CC2)c2ccccc2)cc1
• Canonical SMILES: O=C(C1COCC1)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H27N5O3/c31-24(20-10-15-33-18-20)27-21-16-26-30(17-21)23-8-6-19(7-9-23)25(32)29-13-11-28(12-14-29)22-4-2-1-3-5-22/h1-9,16-17,20H,10-15,18H2,(H,27,31)
• InChIKey: ZVZQFLWJLQLQSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{1-[4-(4-phenylpiperazine-1-carbonyl)phenyl]pyrazol-4-yl}oxolane-3-carboxamide
• 别名: N-(1-{4-[(4-phenyl-1-piperazinyl)carbonyl]phenyl}-1H-pyrazol-4-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.637356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4617112
• LogD (pH = 7.4): 2.4652815
• Log P: 2.4653516
• 摩尔折射率: 128.6988 cm^3
• 极化性: 47.98149 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.81
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5