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

• ChemBase编号: 721473
• 分子式: C18H16ClN3O2S
• 平均质量: 373.85654
• 单一同位素质量: 373.06517545
• SMILES: c1(n(ncc1)C)C(=O)NCC1Oc2c(cc(c3cscc3)cc2Cl)C1
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1ccnn1C)c1ccsc1
• InChI: InChI=1S/C18H16ClN3O2S/c1-22-16(2-4-21-22)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: IZYTXOVJDDJQHZ-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-5-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpyrazole-3-carboxamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.411717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.170825
• LogD (pH = 7.4): 3.1708403
• Log P: 3.1708405
• 摩尔折射率: 109.3928 cm^3
• 极化性: 38.29675 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: -6.73
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4