N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidin-1-yl)propanamide

• ChemBase编号: 721157
• 分子式: C12H21N5O
• 平均质量: 251.32804
• 单一同位素质量: 251.17461032
• SMILES: c1(nc([nH]n1)C)C(NC(=O)CCN1CCCC1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)CCN1CCCC1
• InChI: InChI=1S/C12H21N5O/c1-9(12-14-10(2)15-16-12)13-11(18)5-8-17-6-3-4-7-17/h9H,3-8H2,1-2H3,(H,13,18)(H,14,15,16)
• InChIKey: FJQAAVDRTLJLNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidin-1-yl)propanamide
• 别名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-pyrrolidin-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 8.852985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1177225
• LogD (pH = 7.4): -1.6276774
• Log P: -0.46279043
• 摩尔折射率: 70.9514 cm^3
• 极化性: 26.613382 Å^3
• 极化表面积: 73.91 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: 2
• Log P: -0.41
• LOG S: -1.99
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5