N-{1-[({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)carbamoyl)methyl]-1H-pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 556731
• 分子式: C26H26N6O4
• 平均质量: 486.52244
• 单一同位素质量: 486.20155334
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)Cn2ncc(c2)NC(=O)c2cc3c(OCO3)cc2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1nc(cc1C)C)C)Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H26N6O4/c1-17-9-18(2)32(29-17)22-6-4-5-19(10-22)13-30(3)25(33)15-31-14-21(12-27-31)28-26(34)20-7-8-23-24(11-20)36-16-35-23/h4-12,14H,13,15-16H2,1-3H3,(H,28,34)
• InChIKey: VOIMJVAMSNVYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)carbamoyl)methyl]-1H-pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{1-[({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)carbamoyl)methyl]pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{2-[[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl](methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.53136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.374509
• LogD (pH = 7.4): 2.375823
• Log P: 2.3758402
• 摩尔折射率: 146.6775 cm^3
• 极化性: 50.99124 Å^3
• 极化表面积: 103.51 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: 8
• 质子供体: 1
• Log P: 2.65
• LOG S: -6.0
• 极化表面积: 103.51 Å^2
• 可自由旋转的化学键: 7