2-[1-(cyclohexylmethyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 832485
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n(nc(n1)CC(=O)N)CC1CCCCC1)c1oc(cc1)CN1CCCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccc(o1)CN1CCCC1)CC1CCCCC1
• InChI: InChI=1S/C20H29N5O2/c21-18(26)12-19-22-20(25(23-19)13-15-6-2-1-3-7-15)17-9-8-16(27-17)14-24-10-4-5-11-24/h8-9,15H,1-7,10-14H2,(H2,21,26)
• InChIKey: QSVJCGHQEHUMEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(cyclohexylmethyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-furyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.646127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62048995
• LogD (pH = 7.4): 1.097075
• Log P: 2.5294995
• 摩尔折射率: 126.1249 cm^3
• 极化性: 40.38241 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.51
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 7