3-cyclopentyl-1-({1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)urea

• ChemBase编号: 622299
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(c([nH]nc1C)C)CN1CC(CNC(=O)NC2CCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCC1)NCC1CCCN(C1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H31N5O/c1-13-17(14(2)22-21-13)12-23-9-5-6-15(11-23)10-19-18(24)20-16-7-3-4-8-16/h15-16H,3-12H2,1-2H3,(H,21,22)(H2,19,20,24)
• InChIKey: NWANSMRKKGNOLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-({1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)urea
• IUPAC传统名: 3-cyclopentyl-1-({1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)urea
• 别名: N-cyclopentyl-N'-({1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.682647
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5944875
• LogD (pH = 7.4): 0.1465826
• Log P: 1.3267723
• 摩尔折射率: 97.5607 cm^3
• 极化性: 37.01207 Å^3
• 极化表面积: 73.05 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: 1.76
• LOG S: -3.13
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5