1-(3-chloro-4-ethoxyphenyl)-3-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)urea

• ChemBase编号: 412356
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)Nc1cc(c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)NC(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H25ClN4O2/c1-4-26-17-6-5-15(10-16(17)20)22-18(25)21-11-19(7-8-19)12-24-14(3)9-13(2)23-24/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H2,21,22,25)
• InChIKey: VVYKIFRGOCJUGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-ethoxyphenyl)-3-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)urea
• IUPAC传统名: 1-(3-chloro-4-ethoxyphenyl)-3-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)urea
• 别名: N-(3-chloro-4-ethoxyphenyl)-N'-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)urea

理论计算性质

JChem

• Acid pKa: 13.857751
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0296664
• LogD (pH = 7.4): 3.0326512
• Log P: 3.0326896
• 摩尔折射率: 115.0671 cm^3
• 极化性: 39.177658 Å^3
• 极化表面积: 68.18 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: 3
• 质子供体: 2
• Log P: 3.83
• LOG S: -5.22
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7