3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 816777
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: n1n(cc(c1)Cl)CCNC(=O)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCCCC1)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C18H24ClN5O/c19-16-12-21-24(14-16)11-8-20-18(25)22-17-7-3-2-6-15(17)13-23-9-4-1-5-10-23/h2-3,6-7,12,14H,1,4-5,8-11,13H2,(H2,20,22,25)
• InChIKey: ICLWIVLQVDTRSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[2-(4-chloropyrazol-1-yl)ethyl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.10467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07155466
• LogD (pH = 7.4): 1.6926589
• Log P: 2.7264752
• 摩尔折射率: 112.9763 cm^3
• 极化性: 38.335228 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.27
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6