3-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 717333
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1([nH]c(=O)[nH]n1)C1N(C(=O)c2cc(CCC(O)(C)C)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1n[nH]c(=O)[nH]1)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H24N4O3/c1-18(2,25)9-8-12-5-3-6-13(11-12)16(23)22-10-4-7-14(22)15-19-17(24)21-20-15/h3,5-6,11,14,25H,4,7-10H2,1-2H3,(H2,19,20,21,24)
• InChIKey: NOCKMKDNFDGFQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidin-2-yl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-pyrrolidinyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.376114
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6929605
• LogD (pH = 7.4): 1.6533114
• Log P: 1.6934944
• 摩尔折射率: 94.0515 cm^3
• 极化性: 35.61079 Å^3
• 极化表面积: 94.03 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: 3
• Log P: -0.96
• LOG S: -2.2
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 5