N-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-4-(pyrazin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 629875
• 分子式: C18H21N9O
• 平均质量: 379.41904
• 单一同位素质量: 379.18690634
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2CCN(c3nccnc3)CC2)c(cc1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C18H21N9O/c1-13-3-4-14(17-22-24-25(2)23-17)11-15(13)21-18(28)27-9-7-26(8-10-27)16-12-19-5-6-20-16/h3-6,11-12H,7-10H2,1-2H3,(H,21,28)
• InChIKey: ANWYCFBKELEIMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-4-(pyrazin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-methyl-5-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-4-(pyrazin-2-yl)piperazine-1-carboxamide
• 别名: N-[2-methyl-5-(2-methyl-2H-tetrazol-5-yl)phenyl]-4-pyrazin-2-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.241192
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2011425
• LogD (pH = 7.4): 2.2012494
• Log P: 2.2012513
• 摩尔折射率: 129.5588 cm^3
• 极化性: 38.969856 Å^3
• 极化表面积: 104.96 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.49
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 3