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

• ChemBase编号: 646174
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)c2n[nH]cc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1n[nH]cc1)CN1CCCCC1
• InChI: InChI=1S/C18H27N7O/c1-23-16(13-24-9-3-2-4-10-24)21-22-17(23)14-6-5-11-25(12-14)18(26)15-7-8-19-20-15/h7-8,14H,2-6,9-13H2,1H3,(H,19,20)
• InChIKey: XQJWUIYRGXUZTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.319655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8908761
• LogD (pH = 7.4): 0.40058762
• Log P: 0.5196307
• 摩尔折射率: 102.4075 cm^3
• 极化性: 37.619373 Å^3
• 极化表面积: 82.94 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: 1
• Log P: -0.45
• LOG S: -2.73
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4