N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 494051
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)Nc1cc(nn1C)c1ccccn1
• InChI: InChI=1S/C18H23N9O/c1-24-17(12-16(23-24)15-4-2-3-5-20-15)22-18(28)26-9-6-25(7-10-26)8-11-27-14-19-13-21-27/h2-5,12-14H,6-11H2,1H3,(H,22,28)
• InChIKey: BFUCTQSHONZPQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.133172
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6059133
• LogD (pH = 7.4): 0.38197273
• Log P: 0.4333483
• 摩尔折射率: 127.9997 cm^3
• 极化性: 40.43018 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: -0.79
• LOG S: -2.62
• 极化表面积: 97.0 Å^2
• 可自由旋转的化学键: 5