N,N-dimethyl-6-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazin-2-amine

• ChemBase编号: 660408
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: c1(n(c(nn1)C1CCN(c2nc(N(C)C)cnc2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1cncc(n1)N(C)C)Cn1cccn1
• InChI: InChI=1S/C18H25N9/c1-24(2)15-11-19-12-16(21-15)26-9-5-14(6-10-26)18-23-22-17(25(18)3)13-27-8-4-7-20-27/h4,7-8,11-12,14H,5-6,9-10,13H2,1-3H3
• InChIKey: GMSCWEADGPJMAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-6-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazin-2-amine
• 别名: N,N-dimethyl-6-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.70193195
• LogD (pH = 7.4): 0.70587426
• Log P: 0.70592463
• 摩尔折射率: 118.376 cm^3
• 极化性: 38.37991 Å^3
• 极化表面积: 80.79 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: 0
• Log P: 1.63
• LOG S: -3.27
• 极化表面积: 80.79 Å^2
• 可自由旋转的化学键: 5