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

• ChemBase编号: 284360
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c1(n(c(nn1)C1CC1)C)CN(C(=O)C)C1CCNC1
• Canonical SMILES: CC(=O)N(C1CNCC1)Cc1nnc(n1C)C1CC1
• InChI: InChI=1S/C13H21N5O/c1-9(19)18(11-5-6-14-7-11)8-12-15-16-13(17(12)2)10-3-4-10/h10-11,14H,3-8H2,1-2H3
• InChIKey: BKAVOQCLWMJLQW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22392271
• PubChem SID: 180669891
• PubChem CID: 73994627

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.386745
• LogD (pH = 7.4): -3.9567995
• Log P: -1.1538829
• 摩尔折射率: 73.3975 cm^3
• 极化性: 27.660116 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.396

产品相关信息

• 纯度: 95%