4-methyl-5-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 784066
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c(ncnc2)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cncnc1C)Cn1cccn1
• InChI: InChI=1S/C18H22N8O/c1-13-15(10-19-12-20-13)18(27)25-8-4-14(5-9-25)17-23-22-16(24(17)2)11-26-7-3-6-21-26/h3,6-7,10,12,14H,4-5,8-9,11H2,1-2H3
• InChIKey: BIEGUZBPRNWSTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7581933
• LogD (pH = 7.4): -0.757885
• Log P: -0.75788105
• 摩尔折射率: 113.3332 cm^3
• 极化性: 37.127174 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.11
• LOG S: -2.23
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4