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

• ChemBase编号: 529980
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(c(nn(c1)CC)C)CN1CC(CNC(=O)NC2CCCC2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(C1)CNC(=O)NC1CCCC1)C
• InChI: InChI=1S/C18H31N5O/c1-3-23-13-16(14(2)21-23)12-22-9-8-15(11-22)10-19-18(24)20-17-6-4-5-7-17/h13,15,17H,3-12H2,1-2H3,(H2,19,20,24)
• InChIKey: UPPVOFATPPBDQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.894807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6406926
• LogD (pH = 7.4): 0.12287491
• Log P: 1.1631263
• 摩尔折射率: 107.7746 cm^3
• 极化性: 37.009975 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: 1.28
• LOG S: -2.73
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6