N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 656928
• 分子式: C16H25N9O
• 平均质量: 359.4294
• 单一同位素质量: 359.21820647
• SMILES: c1(n(nnn1)CCCC)NC(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: CCCCn1nnnc1NC(=O)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C16H25N9O/c1-4-5-6-25-15(20-21-22-25)19-16(26)24-9-7-23(8-10-24)14-13(3)17-11-12(2)18-14/h11H,4-10H2,1-3H3,(H,19,20,22,26)
• InChIKey: OGRVIDGJUBEYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(1-butyl-1,2,3,4-tetrazol-5-yl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide
• 别名: N-(1-butyl-1H-tetrazol-5-yl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.7502
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.87167406
• LogD (pH = 7.4): 0.8544585
• Log P: 0.8724705
• 摩尔折射率: 111.9459 cm^3
• 极化性: 36.053852 Å^3
• 极化表面积: 104.96 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.0
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 5