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

• ChemBase编号: 857944
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCCCn2c(C3CC3)ccn2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1nnnc1C)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C18H22N8O/c1-13-22-23-24-26(13)16-5-2-4-15(12-16)21-18(27)19-9-3-11-25-17(8-10-20-25)14-6-7-14/h2,4-5,8,10,12,14H,3,6-7,9,11H2,1H3,(H2,19,21,27)
• InChIKey: HSBHDCOHQNUZGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.308262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1741592
• LogD (pH = 7.4): 1.174443
• Log P: 1.1744471
• 摩尔折射率: 116.0709 cm^3
• 极化性: 38.25678 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.43
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7