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

• ChemBase编号: 284358
• 分子式: C12H21N5
• 平均质量: 235.32864
• 单一同位素质量: 235.1796957
• SMILES: n1(c(nnc1C1CC1)CN(C1CCNC1)C)C
• Canonical SMILES: CN(C1CNCC1)Cc1nnc(n1C)C1CC1
• InChI: InChI=1S/C12H21N5/c1-16(10-5-6-13-7-10)8-11-14-15-12(17(11)2)9-3-4-9/h9-10,13H,3-8H2,1-2H3
• InChIKey: GELVLZOPZWMHOH-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-methylpyrrolidin-3-amine
• IUPAC传统名: N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
• 别名: N-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine

登记号

• MDL号: MFCD22566099
• PubChem SID: 180669889
• PubChem CID: 71873200

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6349704
• LogD (pH = 7.4): -3.3828115
• Log P: -0.38077718
• 摩尔折射率: 69.1263 cm^3
• 极化性: 26.112679 Å^3
• 极化表面积: 45.98 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): -0.618

产品相关信息

• 纯度: 95%