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

• ChemBase编号: 864395
• 分子式: C16H23N11O
• 平均质量: 385.42692
• 单一同位素质量: 385.20870441
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1c[nH]nc1n1cnnn1)C
• InChI: InChI=1S/C16H23N11O/c1-24(2)9-13-19-21-14(25(13)3)11-4-6-26(7-5-11)16(28)12-8-17-20-15(12)27-10-18-22-23-27/h8,10-11H,4-7,9H2,1-3H3,(H,17,20)
• InChIKey: IGAVVQATSSHJIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9979315
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.279521
• LogD (pH = 7.4): -1.291952
• Log P: -1.2406114
• 摩尔折射率: 108.0399 cm^3
• 极化性: 37.587814 Å^3
• 极化表面积: 126.54 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: 8
• 质子供体: 1
• Log P: -2.27
• LOG S: -1.38
• 极化表面积: 126.54 Å^2
• 可自由旋转的化学键: 5