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

• ChemBase编号: 623986
• 分子式: C20H21N5O4
• 平均质量: 395.41184
• 单一同位素质量: 395.15935418
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H21N5O4/c1-13-15(19(26)24(2)8-9-27-3)11-22-25(13)20-21-7-6-16(23-20)14-4-5-17-18(10-14)29-12-28-17/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: YUUWUFVONIULPU-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]-N-(2-methoxyethyl)-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N-(2-methoxyethyl)-N,5-dimethylpyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-N-(2-methoxyethyl)-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9212183
• LogD (pH = 7.4): 1.9212272
• Log P: 1.9212273
• 摩尔折射率: 106.6261 cm^3
• 极化性: 41.04843 Å^3
• 极化表面积: 91.6 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: 0
• Log P: 1.46
• LOG S: -2.82
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 5