4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine

• ChemBase编号: 475931
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(nc[nH]2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H24N8O/c1-13-17(22-11-21-13)19(28)26-7-4-14(5-8-26)18-24-23-16(27(18)15-2-3-15)10-25-9-6-20-12-25/h6,9,11-12,14-15H,2-5,7-8,10H2,1H3,(H,21,22)
• InChIKey: OUOZKXKUPXVRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methyl-3H-imidazole-4-carbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 10.923993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5468264
• LogD (pH = 7.4): -0.9527497
• Log P: -0.88992906
• 摩尔折射率: 105.6605 cm^3
• 极化性: 38.696762 Å^3
• 极化表面积: 97.52 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: -0.94
• LOG S: -2.48
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 5