1-(1-methyl-1H-pyrazole-4-carbonyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 529741
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)c2cn(nc2)C)CCC1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-23-12-16(11-20-23)19(27)26-10-6-7-15(13-26)18-22-21-17(24(18)2)14-25-8-4-3-5-9-25/h11-12,15H,3-10,13-14H2,1-2H3
• InChIKey: YIWYSURKQCTPNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1530563
• LogD (pH = 7.4): 0.13893127
• Log P: 0.2574564
• 摩尔折射率: 117.9955 cm^3
• 极化性: 39.37242 Å^3
• 极化表面积: 72.08 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: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.24
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4