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

• ChemBase编号: 473360
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)N2CC(=O)NCC2)cc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1
• InChI: InChI=1S/C19H17N5O4/c25-17-11-23(7-6-20-17)19(27)13-1-3-16(4-2-13)24-10-15(9-21-24)22-18(26)14-5-8-28-12-14/h1-5,8-10,12H,6-7,11H2,(H,20,25)(H,22,26)
• InChIKey: QPYGXXLAGRBOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-oxopiperazine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}furan-3-carboxamide
• IUPAC传统名: N-{1-[4-(3-oxopiperazine-1-carbonyl)phenyl]pyrazol-4-yl}furan-3-carboxamide
• 别名: N-(1-{4-[(3-oxo-1-piperazinyl)carbonyl]phenyl}-1H-pyrazol-4-yl)-3-furamide

理论计算性质

JChem

• Acid pKa: 12.422705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31237012
• LogD (pH = 7.4): 0.3123749
• Log P: 0.31237888
• 摩尔折射率: 102.1729 cm^3
• 极化性: 37.62935 Å^3
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.35
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 4