3-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

• ChemBase编号: 727563
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(O2)C)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H26N4O2/c1-13-8-14(2)24(23-13)12-20(6-7-20)11-21-19(25)22-17-4-5-18-16(10-17)9-15(3)26-18/h4-5,8,10,15H,6-7,9,11-12H2,1-3H3,(H2,21,22,25)
• InChIKey: FAUQMWJGVPTPIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• IUPAC传统名: 3-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-N'-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 14.183597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5252774
• LogD (pH = 7.4): 2.5282621
• Log P: 2.5283003
• 摩尔折射率: 113.2421 cm^3
• 极化性: 38.303516 Å^3
• 极化表面积: 68.18 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: 2.79
• LOG S: -4.17
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5