N-ethyl-1-(piperidin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 541982
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1ccncc1
• InChI: InChI=1S/C17H24N6O/c1-2-22(11-14-5-8-18-9-6-14)17(24)16-13-23(21-20-16)12-15-4-3-7-19-10-15/h5-6,8-9,13,15,19H,2-4,7,10-12H2,1H3
• InChIKey: HKXOYTLZSVESLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(piperidin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-ethyl-1-(piperidin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-ethyl-1-(piperidin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6270401
• LogD (pH = 7.4): -2.0482535
• Log P: 0.7135971
• 摩尔折射率: 103.8981 cm^3
• 极化性: 35.09623 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -1.47
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6