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

• ChemBase编号: 789981
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(nc(n1)C1CC1)c1cc(c(cc1)C)C)Cc1c(=O)[nH][nH]c1C
• Canonical SMILES: Cc1cc(ccc1C)n1nc(nc1Cc1c(C)[nH][nH]c1=O)C1CC1
• InChI: InChI=1S/C18H21N5O/c1-10-4-7-14(8-11(10)2)23-16(19-17(22-23)13-5-6-13)9-15-12(3)20-21-18(15)24/h4,7-8,13H,5-6,9H2,1-3H3,(H2,20,21,24)
• InChIKey: SLOIPUUGQBWGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[5-cyclopropyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl}-5-methyl-1,2-dihydropyrazol-3-one
• 别名: 4-{[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 7.9344964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0975673
• LogD (pH = 7.4): 2.9933515
• Log P: 3.09911
• 摩尔折射率: 105.581 cm^3
• 极化性: 35.34392 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.3
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4