1-cyclopentyl-3-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 764966
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: c1(ncnn1CC)CN1CC(CNC(=O)NC2CCCC2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(C1)CNC(=O)NC1CCCC1
• InChI: InChI=1S/C16H28N6O/c1-2-22-15(18-12-19-22)11-21-8-7-13(10-21)9-17-16(23)20-14-5-3-4-6-14/h12-14H,2-11H2,1H3,(H2,17,20,23)
• InChIKey: DREDUGSKYMNBOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC传统名: 1-cyclopentyl-3-({1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-cyclopentyl-N'-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.7484255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.95643955
• LogD (pH = 7.4): 0.30852893
• Log P: 0.418403
• 摩尔折射率: 101.6842 cm^3
• 极化性: 34.38357 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.19
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6