1-{1-[(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethan-1-one

• ChemBase编号: 317176
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)Cn1nc(c(c1C)C(=O)C)C
• Canonical SMILES: CC(=O)c1c(C)nn(c1C)Cc1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C19H21N5O/c1-12-18(14(3)25)13(2)23(21-12)11-17-20-19(15-9-10-15)22-24(17)16-7-5-4-6-8-16/h4-8,15H,9-11H2,1-3H3
• InChIKey: RDMILIAWVJTSBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)methyl]-3,5-dimethylpyrazol-4-yl}ethanone
• 别名: 1-{1-[(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.32096
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6149676
• LogD (pH = 7.4): 2.6155403
• Log P: 2.6155474
• 摩尔折射率: 108.6044 cm^3
• 极化性: 36.664757 Å^3
• 极化表面积: 65.6 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: 0
• Log P: 2.79
• LOG S: -4.02
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5