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

• ChemBase编号: 655823
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: c1(n(c(nn1)C1CCN(Cc2cnc(N(C)C)cc2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc(nc1)N(C)C)Cn1cccn1
• InChI: InChI=1S/C20H28N8/c1-25(2)18-6-5-16(13-21-18)14-27-11-7-17(8-12-27)20-24-23-19(26(20)3)15-28-10-4-9-22-28/h4-6,9-10,13,17H,7-8,11-12,14-15H2,1-3H3
• InChIKey: JISATIXWIJUPSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5000842
• LogD (pH = 7.4): 0.2950942
• Log P: 1.1624925
• 摩尔折射率: 124.3335 cm^3
• 极化性: 41.472946 Å^3
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.78
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6