N-(oxolan-2-ylmethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 365988
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C23H25N5O2/c29-23(22-18-28(26-25-22)14-4-8-19-6-2-1-3-7-19)27(17-21-9-5-15-30-21)16-20-10-12-24-13-11-20/h1-4,6-8,10-13,18,21H,5,9,14-17H2/b8-4+
• InChIKey: PIUADOKIPQMHCO-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[(2E)-3-phenyl-2-propen-1-yl]-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): 2.8542511
• LogD (pH = 7.4): 2.9622316
• Log P: 2.9638512
• 摩尔折射率: 127.4598 cm^3
• 极化性: 43.7584 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -4.51
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8