N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 530189
• 分子式: C20H20ClN5O2S
• 平均质量: 429.9231
• 单一同位素质量: 429.10262359
• SMILES: c1(nn(c(c1)C)C)C(=O)NCC1Oc2c(cc(c3nc(ncc3)SC)cc2Cl)C1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C20H20ClN5O2S/c1-11-6-17(25-26(11)2)19(27)23-10-14-8-13-7-12(9-15(21)18(13)28-14)16-4-5-22-20(24-16)29-3/h4-7,9,14H,8,10H2,1-3H3,(H,23,27)
• InChIKey: BEPUFHPHGFQGOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,5-dimethylpyrazole-3-carboxamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.228402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8247752
• LogD (pH = 7.4): 3.8251474
• Log P: 3.8251522
• 摩尔折射率: 126.1844 cm^3
• 极化性: 44.542755 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.6
• LOG S: -7.76
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4