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

• ChemBase编号: 449627
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(n3nccc3)cc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C21H29N7/c1-25(2)16-20-23-24-21(26(20)3)18-9-13-27(14-10-18)15-17-5-7-19(8-6-17)28-12-4-11-22-28/h4-8,11-12,18H,9-10,13-16H2,1-3H3
• InChIKey: OKSHQMSKBRTNPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.591641
• LogD (pH = 7.4): 0.11784379
• Log P: 1.5525455
• 摩尔折射率: 115.1367 cm^3
• 极化性: 43.519264 Å^3
• 极化表面积: 55.01 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: 1.55
• LOG S: -2.28
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6