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

• ChemBase编号: 642146
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(cn(nc1)CC)CN1CC(CNC(=O)NC2CCCC2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)CNC(=O)NC1CCCC1
• InChI: InChI=1S/C18H31N5O/c1-2-23-14-16(11-20-23)13-22-9-5-6-15(12-22)10-19-18(24)21-17-7-3-4-8-17/h11,14-15,17H,2-10,12-13H2,1H3,(H2,19,21,24)
• InChIKey: NDWFFOMMGCFDNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.991526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0690111
• LogD (pH = 7.4): 0.7021504
• Log P: 1.4763249
• 摩尔折射率: 107.7841 cm^3
• 极化性: 37.0897 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: 1.22
• LOG S: -2.67
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6