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

• ChemBase编号: 350860
• 分子式: C18H16ClN3O2S
• 平均质量: 373.85654
• 单一同位素质量: 373.06517545
• SMILES: c1(n[nH]c(c1)C)C(=O)NCC1Oc2c(cc(c3cscc3)cc2Cl)C1
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1n[nH]c(c1)C)c1cscc1
• InChI: InChI=1S/C18H16ClN3O2S/c1-10-4-16(22-21-10)18(23)20-8-14-6-13-5-12(11-2-3-25-9-11)7-15(19)17(13)24-14/h2-5,7,9,14H,6,8H2,1H3,(H,20,23)(H,21,22)
• InChIKey: XCSHXTKMXKFJKI-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}-5-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1H-pyrazole-3-carboxamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.019421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7125566
• LogD (pH = 7.4): 3.7115586
• Log P: 3.712575
• 摩尔折射率: 99.077 cm^3
• 极化性: 38.300983 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 4.77
• LOG S: -7.26
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4