N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 422833
• 分子式: C21H22ClN5O2
• 平均质量: 411.88468
• 单一同位素质量: 411.14620265
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NCC1Oc2c(cc(cc2Cl)c2cncnc2)C1
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1)C
• InChI: InChI=1S/C21H22ClN5O2/c1-12(2)3-16-7-19(27-26-16)21(28)25-10-17-5-14-4-13(6-18(22)20(14)29-17)15-8-23-11-24-9-15/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: FDPBOAQRJFXKAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(2-methylpropyl)-2H-pyrazole-3-carboxamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.78029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9065397
• LogD (pH = 7.4): 2.904943
• Log P: 2.9067059
• 摩尔折射率: 112.1033 cm^3
• 极化性: 43.377586 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 4.27
• LOG S: -6.45
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5