1-(6-cyanopyridin-3-yl)-3-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]urea

• ChemBase编号: 780742
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N[C@H]1CCC[C@H]1Cc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O/c20-15-6-4-13(5-7-15)10-14-2-1-3-18(14)24-19(25)23-17-9-8-16(11-21)22-12-17/h4-9,12,14,18H,1-3,10H2,(H2,23,24,25)/t14-,18-/m0/s1
• InChIKey: HLJGNFALVWCXEP-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyanopyridin-3-yl)-3-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]urea
• IUPAC传统名: 1-(6-cyanopyridin-3-yl)-3-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]urea
• 别名: N-(6-cyanopyridin-3-yl)-N'-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]urea

理论计算性质

JChem

• Acid pKa: 12.126319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5661082
• LogD (pH = 7.4): 3.5661023
• Log P: 3.5661101
• 摩尔折射率: 93.4843 cm^3
• 极化性: 35.024837 Å^3
• 极化表面积: 77.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.95
• LOG S: -5.31
• 极化表面积: 77.81 Å^2
• 可自由旋转的化学键: 4