1-cyclopentyl-3-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 708890
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(NC1CCCC1)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C16H27N5O/c1-12-17-9-15(19-12)11-21-7-6-13(10-21)8-18-16(22)20-14-4-2-3-5-14/h9,13-14H,2-8,10-11H2,1H3,(H,17,19)(H2,18,20,22)
• InChIKey: NBYXBGOLAUJABR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC传统名: 1-cyclopentyl-3-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-cyclopentyl-N'-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 13.431893
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7539059
• LogD (pH = 7.4): -0.1757023
• Log P: 0.3331548
• 摩尔折射率: 86.4044 cm^3
• 极化性: 33.420742 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: -0.25
• LOG S: -2.52
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5