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

• ChemBase编号: 568657
• 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)c2nn(cc2)C)CCC1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-23-12-8-16(22-23)19(27)26-11-6-7-15(13-26)18-21-20-17(24(18)2)14-25-9-4-3-5-10-25/h8,12,15H,3-7,9-11,13-14H2,1-2H3
• InChIKey: IHPQRAZMKUNVPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7671935
• LogD (pH = 7.4): 0.52478176
• Log P: 0.64330673
• 摩尔折射率: 117.6235 cm^3
• 极化性: 39.376446 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: -0.6
• LOG S: -2.71
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4