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

• ChemBase编号: 558364
• 分子式: C17H21N9O2
• 平均质量: 383.40774
• 单一同位素质量: 383.18182096
• SMILES: c1(ncnn1CC)C(C1CC1)NC(=O)Nc1c(n2nnnc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)NC(c1ncnn1CC)C1CC1)n1cnnn1
• InChI: InChI=1S/C17H21N9O2/c1-3-25-16(18-9-20-25)15(11-4-5-11)22-17(27)21-13-8-12(28-2)6-7-14(13)26-10-19-23-24-26/h6-11,15H,3-5H2,1-2H3,(H2,21,22,27)
• InChIKey: AKVHAQIZNCNWAN-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-[5-methoxy-2-(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-[5-methoxy-2-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N'-[5-methoxy-2-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.075741
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8691232
• LogD (pH = 7.4): 0.8691521
• Log P: 0.8691613
• 摩尔折射率: 116.3455 cm^3
• 极化性: 38.18678 Å^3
• 极化表面积: 124.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.64
• 极化表面积: 124.67 Å^2
• 可自由旋转的化学键: 7