N-{1-[({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 380944
• 分子式: C21H19F3N6O4
• 平均质量: 476.4085696
• 单一同位素质量: 476.14198778
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)Cn2ncc(c2)NC(=O)c2ccc3c(c2)OCO3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C21H19F3N6O4/c1-12-6-17(21(22,23)24)29-18(27-12)4-5-25-19(31)10-30-9-14(8-26-30)28-20(32)13-2-3-15-16(7-13)34-11-33-15/h2-3,6-9H,4-5,10-11H2,1H3,(H,25,31)(H,28,32)
• InChIKey: XDPDEWQPZNZFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{1-[({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}carbamoyl)methyl]pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{1-[2-({2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}amino)-2-oxoethyl]-1H-pyrazol-4-yl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.912449
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9532777
• LogD (pH = 7.4): 1.953311
• Log P: 1.9533126
• 摩尔折射率: 124.7455 cm^3
• 极化性: 41.690018 Å^3
• 极化表面积: 120.26 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: 8
• 质子供体: 2
• Log P: 1.01
• LOG S: -5.59
• 极化表面积: 120.26 Å^2
• 可自由旋转的化学键: 7