N-({7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide

• ChemBase编号: 331633
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n12c(nnc1CCN(C(=O)CCc1c([nH]nc1C)C)CC2)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1nnc2n1CCN(CC2)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H25N7O2/c1-11-14(12(2)20-19-11)4-5-17(26)23-7-6-15-21-22-16(10-18-13(3)25)24(15)9-8-23/h4-10H2,1-3H3,(H,18,25)(H,19,20)
• InChIKey: STCHMBRNNUIBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• IUPAC传统名: N-({7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• 别名: N-({7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.306375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6467316
• LogD (pH = 7.4): -1.6432935
• Log P: -1.643249
• 摩尔折射率: 98.9927 cm^3
• 极化性: 36.359665 Å^3
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.33
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5