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

• ChemBase编号: 469350
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: n1(ncc(c1)NC(=O)C1CCOCC1)c1ccc(C(=O)N(CC2OCCC2)CC2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOCC1)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C26H34N4O4/c31-25(20-10-13-33-14-11-20)28-22-15-27-30(17-22)23-8-6-21(7-9-23)26(32)29(16-19-3-1-4-19)18-24-5-2-12-34-24/h6-9,15,17,19-20,24H,1-5,10-14,16,18H2,(H,28,31)
• InChIKey: QKCOJJKWVSASAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(cyclobutylmethyl)(oxolan-2-ylmethyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide
• IUPAC传统名: N-(1-{4-[cyclobutylmethyl(oxolan-2-ylmethyl)carbamoyl]phenyl}pyrazol-4-yl)oxane-4-carboxamide
• 别名: N-[1-(4-{[(cyclobutylmethyl)(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): 2.6594987
• LogD (pH = 7.4): 2.6594868
• Log P: 2.659508
• 摩尔折射率: 131.7029 cm^3
• 极化性: 50.10955 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: 2.5
• LOG S: -6.18
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8