[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 481248
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(ncnn1CC)CN(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: CCn1ncnc1CN(Cc1ccncc1)CCCn1ccnc1
• InChI: InChI=1S/C17H23N7/c1-2-24-17(20-14-21-24)13-23(12-16-4-6-18-7-5-16)10-3-9-22-11-8-19-15-22/h4-8,11,14-15H,2-3,9-10,12-13H2,1H3
• InChIKey: LLVNZYUZTBBMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl][3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.87718433
• LogD (pH = 7.4): 0.45413414
• Log P: 0.55964476
• 摩尔折射率: 106.0154 cm^3
• 极化性: 35.609154 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.63
• LOG S: 0.2
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 9