1-[(1-methyl-1H-imidazol-2-yl)methyl]-1-propyl-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 550107
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(NC(=O)N(Cc2n(ccn2)C)CCC)n(ncc1)Cc1sccc1
• Canonical SMILES: CCCN(C(=O)Nc1ccnn1Cc1cccs1)Cc1nccn1C
• InChI: InChI=1S/C17H22N6OS/c1-3-9-22(13-16-18-8-10-21(16)2)17(24)20-15-6-7-19-23(15)12-14-5-4-11-25-14/h4-8,10-11H,3,9,12-13H2,1-2H3,(H,20,24)
• InChIKey: LBCCANQZHHHJAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-1-propyl-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-1-propyl-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-N'-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.172603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7132505
• LogD (pH = 7.4): 2.2438145
• Log P: 2.2614443
• 摩尔折射率: 110.114 cm^3
• 极化性: 36.885483 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 1.75
• LOG S: -3.31
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7