1-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea

• ChemBase编号: 710265
• 分子式: C15H26ClN5O
• 平均质量: 327.85284
• 单一同位素质量: 327.18258816
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(CNC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)NCC1CCN(C1)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C15H26ClN5O/c1-4-13-12(14(16)20(3)19-13)10-21-7-6-11(9-21)8-18-15(22)17-5-2/h11H,4-10H2,1-3H3,(H2,17,18,22)
• InChIKey: CPAUDPOXCIHUOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea
• IUPAC传统名: 1-({1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea
• 别名: N-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-N'-ethylurea

理论计算性质

JChem

• Acid pKa: 14.155971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3912696
• LogD (pH = 7.4): 0.32488993
• Log P: 0.8280157
• 摩尔折射率: 100.7942 cm^3
• 极化性: 34.14938 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: 1.21
• LOG S: -2.62
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6