1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-methyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 694718
• 分子式: C28H27N5O4
• 平均质量: 497.54508
• 单一同位素质量: 497.20630437
• SMILES: n1(c(c(cn1)C(=O)NCC1(c2ccccc2)CCOCC1)C)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C28H27N5O4/c1-19-22(26(34)30-17-28(10-13-35-14-11-28)21-5-3-2-4-6-21)16-31-33(19)27-29-12-9-23(32-27)20-7-8-24-25(15-20)37-18-36-24/h2-9,12,15-16H,10-11,13-14,17-18H2,1H3,(H,30,34)
• InChIKey: OPWRSTFDMZHOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-methyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-methyl-N-[(4-phenyloxan-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-methyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5788
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6781092
• LogD (pH = 7.4): 3.6781182
• Log P: 3.6781185
• 摩尔折射率: 138.4725 cm^3
• 极化性: 53.576046 Å^3
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.05
• LOG S: -6.0
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 6