1-(cyclohexylmethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 503196
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C21H29N5O2/c27-21(20-16-26(24-23-20)14-17-5-2-1-3-6-17)25(15-19-7-4-12-28-19)13-18-8-10-22-11-9-18/h8-11,16-17,19H,1-7,12-15H2
• InChIKey: FSOOSRHEZCNGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6341455
• LogD (pH = 7.4): 2.7421262
• Log P: 2.7437458
• 摩尔折射率: 118.2736 cm^3
• 极化性: 40.9049 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 2.46
• LOG S: -3.62
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7