N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 594528
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2n(ncc2)Cc2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)Nc1ccnn1Cc1ccco1
• InChI: InChI=1S/C16H19N7O2/c1-11-18-15(21-20-11)13-5-2-8-22(13)16(24)19-14-6-7-17-23(14)10-12-4-3-9-25-12/h3-4,6-7,9,13H,2,5,8,10H2,1H3,(H,19,24)(H,18,20,21)
• InChIKey: GZSFCJAECBPLOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)pyrazol-3-yl]-2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.33355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2207894
• LogD (pH = 7.4): 1.1750634
• Log P: 1.2215157
• 摩尔折射率: 103.2631 cm^3
• 极化性: 33.54288 Å^3
• 极化表面积: 104.87 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: 2
• Log P: -0.38
• LOG S: -2.67
• 极化表面积: 104.87 Å^2
• 可自由旋转的化学键: 4