3-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,3-dihydro-1H-inden-4-yl)urea

• ChemBase编号: 754472
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(ncnn1CC)C(C1CC1)NC(=O)Nc1c2c(CCC2)ccc1
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C18H23N5O/c1-2-23-17(19-11-20-23)16(13-9-10-13)22-18(24)21-15-8-4-6-12-5-3-7-14(12)15/h4,6,8,11,13,16H,2-3,5,7,9-10H2,1H3,(H2,21,22,24)
• InChIKey: NYFAJTKVWDXMRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,3-dihydro-1H-inden-4-yl)urea
• IUPAC传统名: 3-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-4-yl)urea
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N'-(2,3-dihydro-1H-inden-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.604351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9970558
• LogD (pH = 7.4): 2.997093
• Log P: 2.9970937
• 摩尔折射率: 105.8286 cm^3
• 极化性: 34.9065 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.96
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5