2-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methoxypyrimidine

• ChemBase编号: 695596
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ccn2)OC)CC1)CC)Cn1ncnc1
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)c1nnc(n1CC)Cn1cncn1
• InChI: InChI=1S/C17H23N9O/c1-3-26-14(10-25-12-18-11-20-25)22-23-16(26)13-5-8-24(9-6-13)17-19-7-4-15(21-17)27-2/h4,7,11-13H,3,5-6,8-10H2,1-2H3
• InChIKey: JSEMMDKHOJCJJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.6556583
• LogD (pH = 7.4): 0.70597863
• Log P: 0.7066608
• 摩尔折射率: 114.9439 cm^3
• 极化性: 37.08636 Å^3
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.09
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 6