1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-ethyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 672302
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1n(C2CC2)cnc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1cncn1C1CC1
• InChI: InChI=1S/C17H26N6O/c1-2-21-16(9-13-5-7-18-8-6-13)20-23(17(21)24)11-15-10-19-12-22(15)14-3-4-14/h10,12-14,18H,2-9,11H2,1H3
• InChIKey: AVGCEBUNQWRVNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-ethyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(3-cyclopropylimidazol-4-yl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-ethyl-5-(4-piperidinylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9449034
• LogD (pH = 7.4): -2.052192
• Log P: 0.75172585
• 摩尔折射率: 92.2671 cm^3
• 极化性: 35.267242 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.29
• LOG S: -1.82
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 6