3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-1-propylurea

• ChemBase编号: 761961
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)Nc1cc(nn1C1CCCC1)C)Cc1nccn1C
• InChI: InChI=1S/C18H28N6O/c1-4-10-23(13-17-19-9-11-22(17)3)18(25)20-16-12-14(2)21-24(16)15-7-5-6-8-15/h9,11-12,15H,4-8,10,13H2,1-3H3,(H,20,25)
• InChIKey: AOZJULFEFHBISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-1-propylurea
• IUPAC传统名: 3-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea
• 别名: N'-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylurea

理论计算性质

JChem

• Acid pKa: 13.176451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5615264
• LogD (pH = 7.4): 2.0925264
• Log P: 2.1101618
• 摩尔折射率: 109.6162 cm^3
• 极化性: 37.017715 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 2.41
• LOG S: -3.77
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6