3-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-1H-pyrazol-5-amine

• ChemBase编号: 394427
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc([nH]n2)N)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1n[nH]c(c1)N)CN(C)C
• InChI: InChI=1S/C16H26N8O/c1-4-24-14(10-22(2)3)20-21-15(24)11-5-7-23(8-6-11)16(25)12-9-13(17)19-18-12/h9,11H,4-8,10H2,1-3H3,(H3,17,18,19)
• InChIKey: FXIGHTIPZKHYAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-1H-pyrazol-5-amine
• IUPAC传统名: 5-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-2H-pyrazol-3-amine
• 别名: 3-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 10.6677475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9041305
• LogD (pH = 7.4): -0.9205115
• Log P: -0.86946994
• 摩尔折射率: 99.1218 cm^3
• 极化性: 35.818363 Å^3
• 极化表面积: 108.96 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: 5
• 质子供体: 2
• Log P: -1.54
• LOG S: -1.72
• 极化表面积: 108.96 Å^2
• 可自由旋转的化学键: 5