3-({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: 457942
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(nccc2)N)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cccnc1N)Cn1cccn1
• InChI: InChI=1S/C18H24N8/c1-24-16(13-26-9-3-8-21-26)22-23-18(24)14-5-10-25(11-6-14)12-15-4-2-7-20-17(15)19/h2-4,7-9,14H,5-6,10-13H2,1H3,(H2,19,20)
• InChIKey: VUCNHXXIEILQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({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: 3-({4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: 3-({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: 1
• LogD (pH = 5.5): -2.3318524
• LogD (pH = 7.4): -0.5186095
• Log P: 0.22552265
• 摩尔折射率: 114.6053 cm^3
• 极化性: 37.79539 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: 0.16
• LOG S: -2.21
• 极化表面积: 90.68 Å^2
• 可自由旋转的化学键: 5