1-(3,5-dimethylphenyl)-3-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 473367
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)Nc2cc(cc(c2)C)C)CC1
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)NCC1CCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H27N5O/c1-14-6-15(2)8-18(7-14)22-19(25)20-9-16-4-5-24(12-16)13-17-10-21-23(3)11-17/h6-8,10-11,16H,4-5,9,12-13H2,1-3H3,(H2,20,22,25)
• InChIKey: HFZKSKOZABKJCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.59986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33855978
• LogD (pH = 7.4): 1.4340067
• Log P: 2.3646576
• 摩尔折射率: 113.6621 cm^3
• 极化性: 38.03664 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 1.84
• LOG S: -3.26
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5