{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methanamine

• ChemBase编号: 705019
• 分子式: C10H19N5
• 平均质量: 209.29136
• 单一同位素质量: 209.16404563
• SMILES: c1(ncnn1CC)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1ncnn1CC
• InChI: InChI=1S/C10H19N5/c1-2-15-10(12-8-13-15)7-14-4-3-9(5-11)6-14/h8-9H,2-7,11H2,1H3
• InChIKey: PGDREZYSLKXDEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methanamine
• IUPAC传统名: {1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl}methanamine
• 别名: ({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5883136
• LogD (pH = 7.4): -3.272933
• Log P: -0.645276
• 摩尔折射率: 72.2538 cm^3
• 极化性: 23.227585 Å^3
• 极化表面积: 59.97 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: 1
• Log P: -0.39
• LOG S: 0.61
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 4