4-{[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 656497
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(n(cnn1)CC)CN(c1cc(C(=O)NCc2cnccc2)ncc1)C
• Canonical SMILES: CCn1cnnc1CN(c1ccnc(c1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C18H21N7O/c1-3-25-13-22-23-17(25)12-24(2)15-6-8-20-16(9-15)18(26)21-11-14-5-4-7-19-10-14/h4-10,13H,3,11-12H2,1-2H3,(H,21,26)
• InChIKey: BWDLQRRXXUHFCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl)amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-[[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.486465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.002023344
• LogD (pH = 7.4): 0.12796845
• Log P: 0.12978654
• 摩尔折射率: 101.1444 cm^3
• 极化性: 36.767296 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 0.49
• LOG S: -0.88
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7