N-(1-{4-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide

• ChemBase编号: 368053
• 分子式: C26H25N5O4
• 平均质量: 471.5078
• 单一同位素质量: 471.19065431
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)N(Cc2ncccc2)CC2OCCC2)cc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1
• InChI: InChI=1S/C26H25N5O4/c32-25(20-10-13-34-18-20)29-22-14-28-31(16-22)23-8-6-19(7-9-23)26(33)30(17-24-5-3-12-35-24)15-21-4-1-2-11-27-21/h1-2,4,6-11,13-14,16,18,24H,3,5,12,15,17H2,(H,29,32)
• InChIKey: RSVXJHHPYYHJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide
• IUPAC传统名: N-(1-{4-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]phenyl}pyrazol-4-yl)furan-3-carboxamide
• 别名: N-[1-(4-{[(2-pyridinylmethyl)(tetrahydro-2-furanylmethyl)amino]carbonyl}phenyl)-1H-pyrazol-4-yl]-3-furamide

理论计算性质

JChem

• 极化性: 49.437447 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.44483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.578368
• LogD (pH = 7.4): 2.5958176
• Log P: 2.5960486
• 摩尔折射率: 131.5266 cm^3

Provided by Chembridge

• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 2.55
• LOG S: -6.75