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

• ChemBase编号: 354520
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-10-14(2)23(22-13)12-19(8-9-19)11-20-18(25)21-17-6-4-16(5-7-17)15(3)24/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,25)
• InChIKey: HQBBEZZJPPXCEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.01396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7841325
• LogD (pH = 7.4): 1.7871164
• Log P: 1.7871556
• 摩尔折射率: 109.4533 cm^3
• 极化性: 36.64566 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.84
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6