1-(3-methylpyridin-4-yl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepane

• ChemBase编号: 614446
• 分子式: C16H19N9O
• 平均质量: 353.38176
• 单一同位素质量: 353.17125627
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C16H19N9O/c1-12-9-17-4-3-14(12)23-5-2-6-24(8-7-23)16(26)13-10-18-20-15(13)25-11-19-21-22-25/h3-4,9-11H,2,5-8H2,1H3,(H,18,20)
• InChIKey: XVIABQKZRHAFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 12.991252
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.68323
• LogD (pH = 7.4): -0.6230159
• Log P: 0.3012526
• 摩尔折射率: 100.1639 cm^3
• 极化性: 34.804134 Å^3
• 极化表面积: 108.72 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: -1.05
• LOG S: -2.19
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 3