N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 614771
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N(C(=O)c1ccc(n2cnnc2)cc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C20H21N5O2/c26-20(16-6-8-18(9-7-16)25-14-22-23-15-25)24(13-19-5-3-11-27-19)12-17-4-1-2-10-21-17/h1-2,4,6-10,14-15,19H,3,5,11-13H2
• InChIKey: YFMHQYCAYWRQNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0630047
• LogD (pH = 7.4): 1.0805836
• Log P: 1.0808127
• 摩尔折射率: 113.2826 cm^3
• 极化性: 39.07194 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 0.58
• LOG S: -1.05
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6