N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 611631
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCSc1nc(n[nH]1)C)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H18N6O2S/c1-9(13-11-5-3-4-6-12(11)15(24)21-20-13)14(23)17-7-8-25-16-18-10(2)19-22-16/h3-6,9H,7-8H2,1-2H3,(H,17,23)(H,21,24)(H,18,19,22)
• InChIKey: MBGKIYXMSHRUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 8.356681
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7436467
• LogD (pH = 7.4): 1.7000765
• Log P: 1.7442478
• 摩尔折射率: 97.6441 cm^3
• 极化性: 35.815006 Å^3
• 极化表面积: 112.13 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: 5
• 质子供体: 3
• Log P: 0.58
• LOG S: -2.31
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 6