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

• ChemBase编号: 774641
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2c(nccc2)N)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cccnc1N)Cn1cncc1
• InChI: InChI=1S/C18H24N8/c1-24-16(12-26-9-7-20-13-26)22-23-18(24)15-5-3-8-25(11-15)10-14-4-2-6-21-17(14)19/h2,4,6-7,9,13,15H,3,5,8,10-12H2,1H3,(H2,19,21)
• InChIKey: RPVHXTLZHHCTNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[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-({3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: 3-({3-[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): -3.2363496
• LogD (pH = 7.4): -0.9579862
• Log P: 0.05877609
• 摩尔折射率: 103.3994 cm^3
• 极化性: 37.8013 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: -0.12
• LOG S: -1.97
• 极化表面积: 90.68 Å^2
• 可自由旋转的化学键: 5