N-(1-{4-[(2,2-diphenylethyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide

• ChemBase编号: 593049
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: n1(ncc(c1)NC(=O)C1CCOCC1)c1ccc(C(=O)NCC(c2ccccc2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOCC1)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H30N4O3/c35-29(31-20-28(22-7-3-1-4-8-22)23-9-5-2-6-10-23)24-11-13-27(14-12-24)34-21-26(19-32-34)33-30(36)25-15-17-37-18-16-25/h1-14,19,21,25,28H,15-18,20H2,(H,31,35)(H,33,36)
• InChIKey: MPBKDRJGKWANSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.694761
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3039985
• LogD (pH = 7.4): 4.303987
• Log P: 4.304008
• 摩尔折射率: 145.9427 cm^3
• 极化性: 55.322487 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 3.76
• LOG S: -7.78
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8