3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methyl-1-(3,4,5-trimethoxyphenyl)urea

• ChemBase编号: 388357
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C(=O)(Nc1cc(c(c(c1)OC)OC)OC)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: COc1cc(NC(=O)N(Cc2n[nH]c(c2)C2CC2)C)cc(c1OC)OC
• InChI: InChI=1S/C18H24N4O4/c1-22(10-13-7-14(21-20-13)11-5-6-11)18(23)19-12-8-15(24-2)17(26-4)16(9-12)25-3/h7-9,11H,5-6,10H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: GMXGCFCOBZWKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methyl-1-(3,4,5-trimethoxyphenyl)urea
• IUPAC传统名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methyl-1-(3,4,5-trimethoxyphenyl)urea
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-N'-(3,4,5-trimethoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.098306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5850877
• LogD (pH = 7.4): 1.5852063
• Log P: 1.5852087
• 摩尔折射率: 98.9016 cm^3
• 极化性: 36.905018 Å^3
• 极化表面积: 88.71 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: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.75
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 7