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

• ChemBase编号: 728759
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: n1(c(nnc1C1CCN(Cc2c(nccc2)N)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cccnc1N)Cn1cncc1
• InChI: InChI=1S/C18H24N8/c1-24-16(12-26-10-7-20-13-26)22-23-18(24)14-4-8-25(9-5-14)11-15-3-2-6-21-17(15)19/h2-3,6-7,10,13-14H,4-5,8-9,11-12H2,1H3,(H2,19,21)
• InChIKey: OOSUHSIKWNFUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-({4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: 3-({4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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: 1
• LogD (pH = 5.5): -3.1834497
• LogD (pH = 7.4): -0.90652704
• Log P: -0.097131364
• 摩尔折射率: 103.5534 cm^3
• 极化性: 37.801586 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -1.88
• 极化表面积: 90.68 Å^2
• 可自由旋转的化学键: 5