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

• ChemBase编号: 698216
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(n(c(nn1)C1CCN(Cc2nccc(c2)OC)CC1)CC)Cn1nccc1
• Canonical SMILES: COc1ccnc(c1)CN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C20H27N7O/c1-3-27-19(15-26-10-4-8-22-26)23-24-20(27)16-6-11-25(12-7-16)14-17-13-18(28-2)5-9-21-17/h4-5,8-10,13,16H,3,6-7,11-12,14-15H2,1-2H3
• InChIKey: ZCKGWHPNBYRWKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.827505
• LogD (pH = 7.4): 0.5726711
• Log P: 0.74059963
• 摩尔折射率: 120.281 cm^3
• 极化性: 41.01325 Å^3
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -1.89
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 7