1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 628941
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCN(c3ncccc3C)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H21N7O/c1-14-4-3-9-20-18(14)25-10-12-26(13-11-25)19(27)16-7-5-15(6-8-16)17-21-23-24(2)22-17/h3-9H,10-13H2,1-2H3
• InChIKey: ZWANEQUUMHBLRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-(3-methyl-2-pyridinyl)-4-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9243028
• LogD (pH = 7.4): 3.0365474
• Log P: 3.1530704
• 摩尔折射率: 127.2544 cm^3
• 极化性: 38.498806 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.52
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3