N-(furan-2-ylmethyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 394641
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1(c(nnc1)CCC(=O)N(Cc1occc1)Cc1ccncc1)C
• Canonical SMILES: O=C(N(Cc1ccco1)Cc1ccncc1)CCc1nncn1C
• InChI: InChI=1S/C17H19N5O2/c1-21-13-19-20-16(21)4-5-17(23)22(12-15-3-2-10-24-15)11-14-6-8-18-9-7-14/h2-3,6-10,13H,4-5,11-12H2,1H3
• InChIKey: OHIPRVCTAXVYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-(4-methyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-(2-furylmethyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11191625
• LogD (pH = 7.4): -0.0037640883
• Log P: -0.0021423546
• 摩尔折射率: 90.5345 cm^3
• 极化性: 33.612644 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: -0.09
• LOG S: -1.51
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7