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

• ChemBase编号: 777365
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2c(ncnc2)C)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cncnc1C)Cn1cccn1
• InChI: InChI=1S/C18H22N8O/c1-13-15(9-19-12-20-13)18(27)25-7-3-5-14(10-25)17-23-22-16(24(17)2)11-26-8-4-6-21-26/h4,6,8-9,12,14H,3,5,7,10-11H2,1-2H3
• InChIKey: JZQVZZWUTKIVJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{3-[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-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 4-methyl-5-({3-[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): -0.6022796
• LogD (pH = 7.4): -0.6019774
• Log P: -0.6019736
• 摩尔折射率: 113.1792 cm^3
• 极化性: 37.127094 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: -1.06
• LOG S: -2.28
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4