1-cyclopentyl-3-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 492792
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(n(ccn1)CC)CN1CC(CNC(=O)NC2CCCC2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(C1)CNC(=O)NC1CCCC1
• InChI: InChI=1S/C17H29N5O/c1-2-22-10-8-18-16(22)13-21-9-7-14(12-21)11-19-17(23)20-15-5-3-4-6-15/h8,10,14-15H,2-7,9,11-13H2,1H3,(H2,19,20,23)
• InChIKey: WXWYOSKRHMLQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC传统名: 1-cyclopentyl-3-({1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-cyclopentyl-N'-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.958797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9592679
• LogD (pH = 7.4): 0.50913274
• Log P: 0.78226864
• 摩尔折射率: 91.4582 cm^3
• 极化性: 35.257164 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: 1.24
• LOG S: -2.59
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6