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

• ChemBase编号: 508951
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)c2n[nH]cc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1CN(C)C)C1CCN(CC1)C(=O)c1cc[nH]n1
• InChI: InChI=1S/C16H25N7O/c1-4-23-14(11-21(2)3)19-20-15(23)12-6-9-22(10-7-12)16(24)13-5-8-17-18-13/h5,8,12H,4,6-7,9-11H2,1-3H3,(H,17,18)
• InChIKey: BFHZJNLCPVHJMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.322529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1644359
• LogD (pH = 7.4): -0.18116218
• Log P: -0.12983498
• 摩尔折射率: 95.1681 cm^3
• 极化性: 34.668472 Å^3
• 极化表面积: 82.94 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: 1
• Log P: -1.23
• LOG S: -1.88
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5