N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 753208
• 分子式: C13H13N7O2S
• 平均质量: 331.35302
• 单一同位素质量: 331.08514369
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)NCCSc1nnnn1C
• InChI: InChI=1S/C13H13N7O2S/c1-20-13(17-18-19-20)23-7-6-14-12(22)10-8-4-2-3-5-9(8)11(21)16-15-10/h2-5H,6-7H2,1H3,(H,14,22)(H,16,21)
• InChIKey: CHJVMZKSSWLOJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.810858
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.44532827
• LogD (pH = 7.4): 0.4451808
• Log P: 0.44533017
• 摩尔折射率: 98.5111 cm^3
• 极化性: 31.340277 Å^3
• 极化表面积: 114.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.04
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 5