1-[5-({4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1-methyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 709909
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1(c(nnc1CO)C1CCN(Cc2n(cc(c2)C(=O)C)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C17H25N5O2/c1-12(24)14-8-15(20(2)9-14)10-22-6-4-13(5-7-22)17-19-18-16(11-23)21(17)3/h8-9,13,23H,4-7,10-11H2,1-3H3
• InChIKey: ZRIQSYXBBCFRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1-methyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 1-[5-({4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1-methylpyrrol-3-yl]ethanone
• 别名: 1-[5-({4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1-methyl-1H-pyrrol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 13.830127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2309272
• LogD (pH = 7.4): -0.70188385
• Log P: -0.46081063
• 摩尔折射率: 94.984 cm^3
• 极化性: 35.06975 Å^3
• 极化表面积: 76.18 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: -0.69
• LOG S: -1.33
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5