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

• ChemBase编号: 592090
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(n(c(nn1)C1CCN(CC(=O)NCc2occc2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1nnc(n1C)Cn1cccn1)NCc1ccco1
• InChI: InChI=1S/C19H25N7O2/c1-24-17(13-26-8-3-7-21-26)22-23-19(24)15-5-9-25(10-6-15)14-18(27)20-12-16-4-2-11-28-16/h2-4,7-8,11,15H,5-6,9-10,12-14H2,1H3,(H,20,27)
• InChIKey: PEQCTGWZOCBKJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.994632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6904372
• LogD (pH = 7.4): -0.46552867
• Log P: -0.3673731
• 摩尔折射率: 116.9427 cm^3
• 极化性: 39.35118 Å^3
• 极化表面积: 94.01 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: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.34
• 极化表面积: 94.01 Å^2
• 可自由旋转的化学键: 7