(2S)-2-[4-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]-3-methylbutanamide

• ChemBase编号: 607281
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1nnn(c1)[C@H](C(=O)N)C(C)C
• Canonical SMILES: CC([C@H](n1nnc(c1)c1c(C)n(n(c1=O)c1ccccc1)C)C(=O)N)C
• InChI: InChI=1S/C18H22N6O2/c1-11(2)16(17(19)25)23-10-14(20-21-23)15-12(3)22(4)24(18(15)26)13-8-6-5-7-9-13/h5-11,16H,1-4H3,(H2,19,25)/t16-/m0/s1
• InChIKey: FQDHIWZXZCYVEX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[4-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]-3-methylbutanamide
• IUPAC传统名: (2S)-2-[4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,3-triazol-1-yl]-3-methylbutanamide
• 别名: (2S)-2-[4-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.322353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4471936
• LogD (pH = 7.4): 1.4471943
• Log P: 1.4471943
• 摩尔折射率: 109.1536 cm^3
• 极化性: 36.93058 Å^3
• 极化表面积: 97.35 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: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.91
• 极化表面积: 100.73 Å^2
• 可自由旋转的化学键: 5