1-(6-fluoropyridin-3-yl)-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase编号: 603189
• 分子式: C14H16FN5O
• 平均质量: 289.3081432
• 单一同位素质量: 289.13388838
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)Nc1cnc(F)cc1
• Canonical SMILES: O=C(Nc1ccc(nc1)F)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C14H16FN5O/c15-12-3-2-11(8-16-12)19-13(21)17-9-14(4-5-14)10-20-7-1-6-18-20/h1-3,6-8H,4-5,9-10H2,(H2,17,19,21)
• InChIKey: MNWCCJGKKBFEDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoropyridin-3-yl)-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-(6-fluoropyridin-3-yl)-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• 别名: N-(6-fluoropyridin-3-yl)-N'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.371151
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2174022
• LogD (pH = 7.4): 1.2175307
• Log P: 1.2175368
• 摩尔折射率: 88.3835 cm^3
• 极化性: 28.219082 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.4
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5