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

• ChemBase编号: 717996
• 分子式: C18H16ClN3O2S
• 平均质量: 373.85654
• 单一同位素质量: 373.06517545
• SMILES: c1(nn(cc1)C)C(=O)NCC1Oc2c(cc(c3cscc3)cc2Cl)C1
• Canonical SMILES: Cn1ccc(n1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C18H16ClN3O2S/c1-22-4-2-16(21-22)18(23)20-9-14-7-13-6-12(11-3-5-25-10-11)8-15(19)17(13)24-14/h2-6,8,10,14H,7,9H2,1H3,(H,20,23)
• InChIKey: YGJDJYVXQHBMKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.150852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6366882
• LogD (pH = 7.4): 3.6366897
• Log P: 3.6366897
• 摩尔折射率: 109.1433 cm^3
• 极化性: 38.29916 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.8
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4