2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 345353
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: n1(nc(nc1C)C)CC(=O)N(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1)Cn1nc(nc1C)C
• InChI: InChI=1S/C24H29N5O3/c1-18-26-19(2)29(27-18)15-24(30)28(14-22-7-3-4-10-25-22)13-20-6-5-8-23(12-20)32-17-21-9-11-31-16-21/h3-8,10,12,21H,9,11,13-17H2,1-2H3
• InChIKey: BWHWHRJOHHYJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7265552
• LogD (pH = 7.4): 1.7448949
• Log P: 1.7451336
• 摩尔折射率: 132.5038 cm^3
• 极化性: 46.494507 Å^3
• 极化表面积: 82.37 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: 7
• 质子供体: 0
• Log P: 1.25
• LOG S: -4.18
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 9