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

• ChemBase编号: 585418
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(ncnc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cncnc1C)Cn1cncc1
• InChI: InChI=1S/C19H24N8O/c1-3-27-17(11-25-9-6-20-13-25)23-24-18(27)15-4-7-26(8-5-15)19(28)16-10-21-12-22-14(16)2/h6,9-10,12-13,15H,3-5,7-8,11H2,1-2H3
• InChIKey: ZFQWLODADFVZQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2492168
• LogD (pH = 7.4): -0.7844366
• Log P: -0.7237271
• 摩尔折射率: 107.0299 cm^3
• 极化性: 38.96589 Å^3
• 极化表面积: 94.62 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: 0
• Log P: -0.95
• LOG S: -2.47
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5