3-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 397286
• 分子式: C16H18FN9O
• 平均质量: 371.3722232
• 单一同位素质量: 371.16183446
• SMILES: c1(ncnn1CC)C(C1CC1)NC(=O)Nc1cc(n2nnnc2)ccc1F
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)Nc1cc(ccc1F)n1cnnn1
• InChI: InChI=1S/C16H18FN9O/c1-2-25-15(18-8-20-25)14(10-3-4-10)22-16(27)21-13-7-11(5-6-12(13)17)26-9-19-23-24-26/h5-10,14H,2-4H2,1H3,(H2,21,22,27)
• InChIKey: HTHXIAQECWEJSD-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-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-fluoro-5-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N'-[2-fluoro-5-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.365572
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1694959
• LogD (pH = 7.4): 1.1694894
• Log P: 1.1695344
• 摩尔折射率: 110.0987 cm^3
• 极化性: 35.385384 Å^3
• 极化表面积: 115.44 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: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.33
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 6