1-(cyclohexylmethyl)-N-[2-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 578106
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C18H25N5O2/c1-14(25-16-8-5-9-19-11-16)10-20-18(24)17-13-23(22-21-17)12-15-6-3-2-4-7-15/h5,8-9,11,13-15H,2-4,6-7,10,12H2,1H3,(H,20,24)
• InChIKey: SJKDLSOODPRLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[2-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-(pyridin-3-yloxy)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[2-(3-pyridinyloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.698349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.36981
• LogD (pH = 7.4): 2.4366715
• Log P: 2.437632
• 摩尔折射率: 105.4806 cm^3
• 极化性: 36.106297 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.62
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7