3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 595909
• 分子式: C16H18N8O2
• 平均质量: 354.36652
• 单一同位素质量: 354.15527186
• SMILES: n1(nnnc1)c1cc(c(NC(=O)NCc2n[nH]c3c2CCC3)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)NCc1n[nH]c2c1CCC2)n1cnnn1
• InChI: InChI=1S/C16H18N8O2/c1-26-15-7-10(24-9-18-22-23-24)5-6-13(15)19-16(25)17-8-14-11-3-2-4-12(11)20-21-14/h5-7,9H,2-4,8H2,1H3,(H,20,21)(H2,17,19,25)
• InChIKey: RCSUNPZPTAQADL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[2-methoxy-4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[2-methoxy-4-(1H-tetrazol-1-yl)phenyl]-N'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.494088
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8626355
• LogD (pH = 7.4): 0.86274326
• Log P: 0.86274797
• 摩尔折射率: 98.583 cm^3
• 极化性: 35.295452 Å^3
• 极化表面积: 122.64 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: 6
• 质子供体: 3
• Log P: 0.87
• LOG S: -2.53
• 极化表面积: 122.64 Å^2
• 可自由旋转的化学键: 5