N-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 528918
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)Nc1cc(n2cnnc2)ccc1C
• Canonical SMILES: O=C(N1CCN(CC1)CCn1ncnc1)Nc1cc(ccc1C)n1cnnc1
• InChI: InChI=1S/C18H23N9O/c1-15-2-3-16(26-13-20-21-14-26)10-17(15)23-18(28)25-7-4-24(5-8-25)6-9-27-12-19-11-22-27/h2-3,10-14H,4-9H2,1H3,(H,23,28)
• InChIKey: MEWGELXBDFMIKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3410425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0112973
• LogD (pH = 7.4): -0.020669676
• Log P: 0.03107787
• 摩尔折射率: 130.8135 cm^3
• 极化性: 39.77977 Å^3
• 极化表面积: 97.0 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: 1
• Log P: -0.4
• LOG S: -2.95
• 极化表面积: 97.0 Å^2
• 可自由旋转的化学键: 5