1-{[3-cyclopentyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 419377
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(nc(nc1CNC(=O)N(C)C)C1CCCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N(C)C)NCc1nc(nn1c1ccc2c(c1)OCCO2)C1CCCC1
• InChI: InChI=1S/C19H25N5O3/c1-23(2)19(25)20-12-17-21-18(13-5-3-4-6-13)22-24(17)14-7-8-15-16(11-14)27-10-9-26-15/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,20,25)
• InChIKey: DXHWNNVMOWIUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-cyclopentyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl}-3,3-dimethylurea
• 别名: N'-{[3-cyclopentyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.543404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2032413
• LogD (pH = 7.4): 2.203252
• Log P: 2.2032523
• 摩尔折射率: 101.4911 cm^3
• 极化性: 38.958275 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 2.71
• LOG S: -4.22
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4