1-(2-aminoethyl)-N-cyclohexyl-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 633400
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1cnccc1)C1CCCCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C17H24N6O/c18-8-10-22-13-16(20-21-22)17(24)23(15-6-2-1-3-7-15)12-14-5-4-9-19-11-14/h4-5,9,11,13,15H,1-3,6-8,10,12,18H2
• InChIKey: VFSDZWFGRQXGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-cyclohexyl-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-cyclohexyl-N-(pyridin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-cyclohexyl-N-(pyridin-3-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): -1.8590876
• LogD (pH = 7.4): -0.96010035
• Log P: 1.2131602
• 摩尔折射率: 103.2379 cm^3
• 极化性: 35.096424 Å^3
• 极化表面积: 89.93 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: -0.4
• LOG S: -1.26
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 6