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

• ChemBase编号: 414000
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)N(CC2OCCC2)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1)CC1CCCO1
• InChI: InChI=1S/C22H24N4O4/c1-2-25(14-20-4-3-10-30-20)22(28)16-5-7-19(8-6-16)26-13-18(12-23-26)24-21(27)17-9-11-29-15-17/h5-9,11-13,15,20H,2-4,10,14H2,1H3,(H,24,27)
• InChIKey: VKHQCQMOBCNKRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3645751
• LogD (pH = 7.4): 2.3645802
• Log P: 2.364584
• 摩尔折射率: 114.3417 cm^3
• 极化性: 42.592903 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.16
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 6