3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]propanamide

• ChemBase编号: 418406
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: n1nc([nH]c1CNC(=O)CC(c1c(Cl)cccc1)c1cc(O)ccc1)C
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1cccc(c1)O)NCc1nnc([nH]1)C
• InChI: InChI=1S/C19H19ClN4O2/c1-12-22-18(24-23-12)11-21-19(26)10-16(13-5-4-6-14(25)9-13)15-7-2-3-8-17(15)20/h2-9,16,25H,10-11H2,1H3,(H,21,26)(H,22,23,24)
• InChIKey: RNHFXMPZOWOQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]propanamide
• 别名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.385677
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0346212
• LogD (pH = 7.4): 2.0309875
• Log P: 2.0353813
• 摩尔折射率: 101.6661 cm^3
• 极化性: 38.27316 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 1.61
• LOG S: -4.93
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6