3-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propanamide

• ChemBase编号: 327602
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c1(n(c(nn1)C1CN(CCC(=O)N)CCC1)C)Cn1nccc1
• Canonical SMILES: NC(=O)CCN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C15H23N7O/c1-20-14(11-22-8-3-6-17-22)18-19-15(20)12-4-2-7-21(10-12)9-5-13(16)23/h3,6,8,12H,2,4-5,7,9-11H2,1H3,(H2,16,23)
• InChIKey: VJAJEWSFUYECRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.029585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.042991
• LogD (pH = 7.4): -2.3529983
• Log P: -0.9828487
• 摩尔折射率: 99.5879 cm^3
• 极化性: 32.883488 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.24
• LOG S: -1.77
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6