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

• ChemBase编号: 320597
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)NCc2ccccc2)CC1
• Canonical SMILES: O=C(NCc1ccccc1)NCC1CCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H25N5O/c1-22-12-17(11-21-22)14-23-8-7-16(13-23)10-20-18(24)19-9-15-5-3-2-4-6-15/h2-6,11-12,16H,7-10,13-14H2,1H3,(H2,19,20,24)
• InChIKey: AJGFWVMFVIMARP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.908056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.658498
• LogD (pH = 7.4): 0.11406875
• Log P: 1.0447195
• 摩尔折射率: 106.6339 cm^3
• 极化性: 36.359158 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: 0.57
• LOG S: -2.07
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6