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

• ChemBase编号: 666352
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)c2n[nH]cc2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)c1cc[nH]n1
• InChI: InChI=1S/C18H27N7O/c1-2-25-16(13-23-9-3-4-10-23)21-22-17(25)14-6-11-24(12-7-14)18(26)15-5-8-19-20-15/h5,8,14H,2-4,6-7,9-13H2,1H3,(H,19,20)
• InChIKey: WUWCSJFMWNDZJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.322691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2729629
• LogD (pH = 7.4): 0.11779171
• Log P: 0.2759625
• 摩尔折射率: 102.7091 cm^3
• 极化性: 37.61926 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.66
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5