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

• ChemBase编号: 387141
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C23H27N5O2/c29-23(22-18-28(26-25-22)14-6-10-19-8-2-1-3-9-19)27(17-21-12-7-15-30-21)16-20-11-4-5-13-24-20/h1-5,8-9,11,13,18,21H,6-7,10,12,14-17H2
• InChIKey: JMWUPPDZXHUCDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-(3-phenylpropyl)-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-1-(3-phenylpropyl)-N-(pyridin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(3-phenylpropyl)-N-(2-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): 3.1509662
• LogD (pH = 7.4): 3.16841
• Log P: 3.1686373
• 摩尔折射率: 125.975 cm^3
• 极化性: 43.77449 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.99
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 9