4-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 587574
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: n1(c(nnc1C1CCN(C(=O)c2[nH]c(=O)[nH]c2)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1c[nH]c(=O)[nH]1)Cn1cncc1
• InChI: InChI=1S/C16H20N8O2/c1-22-13(9-23-7-4-17-10-23)20-21-14(22)11-2-5-24(6-3-11)15(25)12-8-18-16(26)19-12/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H2,18,19,26)
• InChIKey: MIVNSLNUQBKOOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,3-dihydroimidazol-2-one
• 别名: 4-({4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.125219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1850474
• LogD (pH = 7.4): -1.727698
• Log P: -1.6594722
• 摩尔折射率: 95.3612 cm^3
• 极化性: 34.735497 Å^3
• 极化表面积: 109.97 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: -0.36
• LOG S: -2.8
• 极化表面积: 117.49 Å^2
• 可自由旋转的化学键: 4