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

• ChemBase编号: 736383
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)Nc1nc(n(n1)C)C
• InChI: InChI=1S/C16H23N7O/c1-12-11-17-6-5-14(12)22-7-4-8-23(10-9-22)16(24)19-15-18-13(2)21(3)20-15/h5-6,11H,4,7-10H2,1-3H3,(H,19,20,24)
• InChIKey: GZSJKKZOAZABMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.651006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.022563946
• LogD (pH = 7.4): 0.037612803
• Log P: 0.96190244
• 摩尔折射率: 106.1536 cm^3
• 极化性: 34.069233 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.45
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2