dimethyl({4-methyl-5-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 587158
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)c1nnnn1c1ccccc1)C
• InChI: InChI=1S/C18H25N9/c1-24(2)13-16-19-20-17(25(16)3)14-9-11-26(12-10-14)18-21-22-23-27(18)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
• InChIKey: IPVNSVMKDKQCMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(1-phenyl-1H-tetrazol-5-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.25388446
• LogD (pH = 7.4): 1.2955446
• Log P: 1.3550485
• 摩尔折射率: 109.0691 cm^3
• 极化性: 39.535633 Å^3
• 极化表面积: 80.79 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: 0
• Log P: 0.85
• LOG S: -1.6
• 极化表面积: 80.79 Å^2
• 可自由旋转的化学键: 5