N-{1-[4-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)carbamoyl)phenyl]-1H-pyrazol-4-yl}furan-3-carboxamide

• ChemBase编号: 367135
• 分子式: C28H26N6O3
• 平均质量: 494.54444
• 单一同位素质量: 494.20663872
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)c2ccc(n3ncc(c3)NC(=O)c3cocc3)cc2)C)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN(C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1)C
• InChI: InChI=1S/C28H26N6O3/c1-19-13-20(2)34(31-19)26-6-4-5-21(14-26)16-32(3)28(36)22-7-9-25(10-8-22)33-17-24(15-29-33)30-27(35)23-11-12-37-18-23/h4-15,17-18H,16H2,1-3H3,(H,30,35)
• InChIKey: OKCHOBCKOYPKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)carbamoyl)phenyl]-1H-pyrazol-4-yl}furan-3-carboxamide
• IUPAC传统名: N-{1-[4-({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)carbamoyl)phenyl]pyrazol-4-yl}furan-3-carboxamide
• 别名: N-[1-(4-{[[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl](methyl)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): 3.729087
• LogD (pH = 7.4): 3.7303898
• Log P: 3.73041
• 摩尔折射率: 144.0539 cm^3
• 极化性: 53.5898 Å^3
• 极化表面积: 98.19 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: 7
• 质子供体: 1
• Log P: 3.9
• LOG S: -7.66
• 极化表面积: 98.19 Å^2
• 可自由旋转的化学键: 7