3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[1-(pyrimidin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 479300
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H25N7O/c26-18(23-16-8-11-21-25(16)15-6-1-2-7-15)22-14-5-3-12-24(13-14)17-19-9-4-10-20-17/h4,8-11,14-15H,1-3,5-7,12-13H2,(H2,22,23,26)
• InChIKey: GKZAKWCYFLUHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 3-(2-cyclopentylpyrazol-3-yl)-1-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-(1-pyrimidin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.294903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.101311
• LogD (pH = 7.4): 2.1035159
• Log P: 2.1035445
• 摩尔折射率: 111.4034 cm^3
• 极化性: 37.162445 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.03
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4