3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1,1-bis(furan-2-ylmethyl)urea

• ChemBase编号: 611019
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N(Cc1occc1)Cc1occc1
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)N(Cc1ccco1)Cc1ccco1)C
• InChI: InChI=1S/C19H24N4O3/c1-4-9-23-15(3)18(14(2)21-23)20-19(24)22(12-16-7-5-10-25-16)13-17-8-6-11-26-17/h5-8,10-11H,4,9,12-13H2,1-3H3,(H,20,24)
• InChIKey: DEWOVOCKBGGRGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1,1-bis(furan-2-ylmethyl)urea
• IUPAC传统名: 3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1,1-bis(furan-2-ylmethyl)urea
• 别名: N'-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N,N-bis(2-furylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.257071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5316398
• LogD (pH = 7.4): 2.5322583
• Log P: 2.5323243
• 摩尔折射率: 111.3153 cm^3
• 极化性: 36.909138 Å^3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.46
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 7