1-(furan-2-yl)-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethane-1,2-dione

• ChemBase编号: 333423
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(nnc1C1CCN(C(=O)C(=O)c2occc2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(C(=O)c1ccco1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H25N5O3/c1-22-16(13-23-8-2-3-9-23)20-21-18(22)14-6-10-24(11-7-14)19(26)17(25)15-5-4-12-27-15/h4-5,12,14H,2-3,6-11,13H2,1H3
• InChIKey: OMMPWVFMXMOECH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3813379
• LogD (pH = 7.4): -0.002843275
• Log P: 0.14902562
• 摩尔折射率: 101.9775 cm^3
• 极化性: 37.96613 Å^3
• 极化表面积: 84.47 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: 6
• 质子供体: 0
• Log P: -0.24
• LOG S: -3.01
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 5