N-(1-{4-[(oxolan-2-ylmethyl)(propyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide

• ChemBase编号: 379289
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: n1(ncc(c1)NC(=O)C1CCOCC1)c1ccc(C(=O)N(CC2OCCC2)CCC)cc1
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C24H32N4O4/c1-2-11-27(17-22-4-3-12-32-22)24(30)19-5-7-21(8-6-19)28-16-20(15-25-28)26-23(29)18-9-13-31-14-10-18/h5-8,15-16,18,22H,2-4,9-14,17H2,1H3,(H,26,29)
• InChIKey: ZZFWNPCYIVZFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(oxolan-2-ylmethyl)(propyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide
• IUPAC传统名: N-(1-{4-[(oxolan-2-ylmethyl)(propyl)carbamoyl]phenyl}pyrazol-4-yl)oxane-4-carboxamide
• 别名: N-[1-(4-{[propyl(tetrahydro-2-furanylmethyl)amino]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.313683
• LogD (pH = 7.4): 2.3136714
• Log P: 2.3136923
• 摩尔折射率: 124.4325 cm^3
• 极化性: 47.156548 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.55
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6