5-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 475369
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cnc(cc2)N)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(nc1)N)Cn1cncn1
• InChI: InChI=1S/C18H23N9O/c1-2-27-16(10-26-12-20-11-22-26)23-24-17(27)13-5-7-25(8-6-13)18(28)14-3-4-15(19)21-9-14/h3-4,9,11-13H,2,5-8,10H2,1H3,(H2,19,21)
• InChIKey: INNDFFBLVWPQCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: 5-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: 5-({4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9328471
• LogD (pH = 7.4): -0.7505412
• Log P: -0.7475934
• 摩尔折射率: 118.8571 cm^3
• 极化性: 38.36431 Å^3
• 极化表面积: 120.64 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: 6
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.6
• 极化表面积: 120.64 Å^2
• 可自由旋转的化学键: 5