1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-ethyl-N-(2-methylprop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 562423
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C1CC1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)CC(=C)C
• InChI: InChI=1S/C24H25N5O3/c1-4-28(13-15(2)3)23(30)18-12-26-29(22(18)16-5-6-16)24-25-10-9-19(27-24)17-7-8-20-21(11-17)32-14-31-20/h7-12,16H,2,4-6,13-14H2,1,3H3
• InChIKey: URMNDXYFIOWDOZ-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-cyclopropyl-N-ethyl-N-(2-methylprop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-ethyl-N-(2-methylprop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-ethyl-N-(2-methyl-2-propen-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7233844
• LogD (pH = 7.4): 3.723391
• Log P: 3.7233913
• 摩尔折射率: 120.9693 cm^3
• 极化性: 46.73003 Å^3
• 极化表面积: 82.37 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: 0
• Log P: 3.28
• LOG S: -5.08
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6