methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 793147
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: n1n2c(cc1CN(Cc1cc(c3nnn[nH]3)ccc1)C)CNCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C16H20N8/c1-23(11-14-8-15-9-17-5-6-24(15)20-14)10-12-3-2-4-13(7-12)16-18-21-22-19-16/h2-4,7-8,17H,5-6,9-11H2,1H3,(H,18,19,21,22)
• InChIKey: OTFQPLOOFLWBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N-[3-(1H-tetrazol-5-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 4.2412424
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.481615
• LogD (pH = 7.4): -1.072221
• Log P: -1.2413276
• 摩尔折射率: 116.1132 cm^3
• 极化性: 35.34765 Å^3
• 极化表面积: 87.55 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: 2
• Log P: 0.36
• LOG S: -0.86
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 5