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

• ChemBase编号: 453178
• 分子式: C21H22ClN5O2
• 平均质量: 411.88468
• 单一同位素质量: 411.14620265
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC1Oc2c(cc(cc2Cl)c2cncnc2)C1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1)C
• InChI: InChI=1S/C21H22ClN5O2/c1-3-4-16-8-19(27(2)26-16)21(28)25-11-17-6-14-5-13(7-18(22)20(14)29-17)15-9-23-12-24-10-15/h5,7-10,12,17H,3-4,6,11H2,1-2H3,(H,25,28)
• InChIKey: FXACQUMBRMKBDV-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}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.408735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7432458
• LogD (pH = 7.4): 2.7433615
• Log P: 2.743363
• 摩尔折射率: 122.7707 cm^3
• 极化性: 43.29799 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -6.65
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4