3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-4-yl)-3-methylurea

• ChemBase编号: 861242
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C(=O)(Nc1c2c(CCC2)ccc1)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)Nc1cccc2c1CCC2
• InChI: InChI=1S/C18H22N4O/c1-22(11-14-10-17(21-20-14)13-8-9-13)18(23)19-16-7-3-5-12-4-2-6-15(12)16/h3,5,7,10,13H,2,4,6,8-9,11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: QEXLTVVUHOPNML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-4-yl)-3-methylurea
• IUPAC传统名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-4-yl)-3-methylurea
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(2,3-dihydro-1H-inden-4-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.394303
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.065787
• LogD (pH = 7.4): 3.065906
• Log P: 3.065908
• 摩尔折射率: 92.3932 cm^3
• 极化性: 33.940105 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.03
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4