N-(1-ethyl-1H-1,2,3-triazol-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 550659
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nnn(c1)CC)NC(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: CCn1nnc(c1)NC(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C16H23N7O/c1-3-23-12-15(19-20-23)18-16(24)22-8-4-7-21(9-10-22)14-5-6-17-13(2)11-14/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,24)
• InChIKey: UPEHIXUBIVNMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(1-ethyl-1,2,3-triazol-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.876138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4130287
• LogD (pH = 7.4): -0.21821812
• Log P: 0.93694425
• 摩尔折射率: 105.5622 cm^3
• 极化性: 34.15062 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.88
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3