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

• ChemBase编号: 506708
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(Cc2c(nccc2)N)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cccnc1N)Cn1ccnc1C
• InChI: InChI=1S/C19H26N8/c1-14-21-8-10-27(14)13-17-23-24-19(25(17)2)16-6-4-9-26(12-16)11-15-5-3-7-22-18(15)20/h3,5,7-8,10,16H,4,6,9,11-13H2,1-2H3,(H2,20,22)
• InChIKey: JRYMIMDRHIMJHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.563732 Å^3
• 极化表面积: 90.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5927114
• LogD (pH = 7.4): -0.99584764
• Log P: 0.18184082
• 摩尔折射率: 107.8401 cm^3

Provided by Chembridge

• 极化表面积: 90.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.14