3-({1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 523857
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)CCCn2ncnc2)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CCCn1cncn1
• InChI: InChI=1S/C18H23N5O2/c19-18(25)16-4-1-3-14(10-16)9-15-6-8-22(11-15)17(24)5-2-7-23-13-20-12-21-23/h1,3-4,10,12-13,15H,2,5-9,11H2,(H2,19,25)
• InChIKey: MCUSDYMAYIVUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55819035
• LogD (pH = 7.4): 0.5584332
• Log P: 0.5584362
• 摩尔折射率: 107.0771 cm^3
• 极化性: 35.753883 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.15
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 7