3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}-1-(piperidin-4-ylmethyl)urea

• ChemBase编号: 691418
• 分子式: C17H22FN5O
• 平均质量: 331.3878832
• 单一同位素质量: 331.18083857
• SMILES: n1(ncc(c1)NC(=O)NCC1CCNCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)Cc1cccc(c1)F)NCC1CCNCC1
• InChI: InChI=1S/C17H22FN5O/c18-15-3-1-2-14(8-15)11-23-12-16(10-21-23)22-17(24)20-9-13-4-6-19-7-5-13/h1-3,8,10,12-13,19H,4-7,9,11H2,(H2,20,22,24)
• InChIKey: HUWVDIMOMHCDNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}-1-(piperidin-4-ylmethyl)urea
• IUPAC传统名: 3-{1-[(3-fluorophenyl)methyl]pyrazol-4-yl}-1-(piperidin-4-ylmethyl)urea
• 别名: N-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]-N'-(piperidin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.42968
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7207719
• LogD (pH = 7.4): -1.0526326
• Log P: 1.320697
• 摩尔折射率: 103.2012 cm^3
• 极化性: 34.19428 Å^3
• 极化表面积: 70.98 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: 3
• Log P: 1.64
• LOG S: -3.02
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 5