3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1-(1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 422412
• 分子式: C11H15N7O
• 平均质量: 261.2831
• 单一同位素质量: 261.13380814
• SMILES: c1(nc[nH]n1)NC(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: O=C(Nc1n[nH]cn1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C11H15N7O/c19-10(16-9-13-8-14-17-9)12-6-11(2-3-11)7-18-5-1-4-15-18/h1,4-5,8H,2-3,6-7H2,(H3,12,13,14,16,17,19)
• InChIKey: FBWXKMXGMLBCBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1-(1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-1-(1H-1,2,4-triazol-3-yl)urea
• 别名: N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-N'-1H-1,2,4-triazol-3-ylurea

理论计算性质

JChem

• Acid pKa: 8.837128
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.19469668
• LogD (pH = 7.4): 0.17975834
• Log P: 0.195027
• 摩尔折射率: 82.1168 cm^3
• 极化性: 25.404047 Å^3
• 极化表面积: 100.52 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: 4
• 质子供体: 3
• Log P: 0.81
• LOG S: -1.8
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5