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

• ChemBase编号: 397542
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccccc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C21H24N6O/c28-21(17-4-2-1-3-5-17)26-11-8-16(9-12-26)20-24-23-19(27(20)18-6-7-18)14-25-13-10-22-15-25/h1-5,10,13,15-16,18H,6-9,11-12,14H2
• InChIKey: WLDIJYCAAJKBTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6517148
• LogD (pH = 7.4): 1.1164608
• Log P: 1.1771697
• 摩尔折射率: 108.2367 cm^3
• 极化性: 40.06093 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.29
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5