3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 857905
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: n1c([nH]nc1CCC(=O)N1CCC(C(=O)N2CCCC2)CC1)N
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCC1)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C15H24N6O2/c16-15-17-12(18-19-15)3-4-13(22)20-9-5-11(6-10-20)14(23)21-7-1-2-8-21/h11H,1-10H2,(H3,16,17,18,19)
• InChIKey: VACFXYPFSQRTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
• 别名: 3-{3-oxo-3-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]propyl}-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3886346
• LogD (pH = 7.4): -0.3925309
• Log P: -0.35649255
• 摩尔折射率: 87.765 cm^3
• 极化性: 32.360157 Å^3
• 极化表面积: 108.21 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: 4
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.22
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 4