3-(5-amino-1H-1,2,4-triazol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase编号: 713952
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1nc([nH]n1)N)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C18H23N7O/c1-11-6-4-5-7-15(11)25-13(3)14(10-20-25)12(2)21-17(26)9-8-16-22-18(19)24-23-16/h4-7,10,12H,8-9H2,1-3H3,(H,21,26)(H3,19,22,23,24)
• InChIKey: FTHCNJRSAKPVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}propanamide
• 别名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.454675
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0504472
• LogD (pH = 7.4): 2.0465171
• Log P: 2.0825548
• 摩尔折射率: 102.9138 cm^3
• 极化性: 38.00021 Å^3
• 极化表面积: 114.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.64
• 极化表面积: 114.51 Å^2