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

• ChemBase编号: 682772
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nn(nn1)CC)c1cc(NC(=O)N(C2CC2)Cc2cc(O)ccc2)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)N(C1CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H22N6O2/c1-2-26-23-19(22-24-26)15-6-4-7-16(12-15)21-20(28)25(17-9-10-17)13-14-5-3-8-18(27)11-14/h3-8,11-12,17,27H,2,9-10,13H2,1H3,(H,21,28)
• InChIKey: AQBRPQUPOCVLPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1-[(3-hydroxyphenyl)methyl]urea
• IUPAC传统名: 1-cyclopropyl-3-[3-(2-ethyl-1,2,3,4-tetrazol-5-yl)phenyl]-1-[(3-hydroxyphenyl)methyl]urea
• 别名: N-cyclopropyl-N'-[3-(2-ethyl-2H-tetrazol-5-yl)phenyl]-N-(3-hydroxybenzyl)urea

理论计算性质

JChem

• Acid pKa: 9.414403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9509032
• LogD (pH = 7.4): 3.946792
• Log P: 3.9509559
• 摩尔折射率: 130.5226 cm^3
• 极化性: 40.27351 Å^3
• 极化表面积: 96.17 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: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.45
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6