5-methyl-2-{1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 377507
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCC(c2nc3c([nH]2)ccc(c3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C21H26N6O2/c1-14-4-5-17-18(11-14)23-20(22-17)15-6-8-26(9-7-15)21(28)19-13-27(25-24-19)12-16-3-2-10-29-16/h4-5,11,13,15-16H,2-3,6-10,12H2,1H3,(H,22,23)
• InChIKey: SCDAZAIHFYUCNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-{1-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 5-methyl-2-(1-{[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.025658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9031265
• LogD (pH = 7.4): 2.3059912
• Log P: 2.3151083
• 摩尔折射率: 120.2615 cm^3
• 极化性: 42.34832 Å^3
• 极化表面积: 88.93 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: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -5.83
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4