3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]urea

• ChemBase编号: 847936
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)NCc1cc2[nH]c(nc2cc1)C
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCC1)C)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C19H24N6O/c1-12-9-18(25(24-12)15-5-3-4-6-15)23-19(26)20-11-14-7-8-16-17(10-14)22-13(2)21-16/h7-10,15H,3-6,11H2,1-2H3,(H,21,22)(H2,20,23,26)
• InChIKey: ROGFBKDIWWGOTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]urea
• IUPAC传统名: 3-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]urea
• 别名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-N'-[(2-methyl-1H-benzimidazol-6-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.52714
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4589148
• LogD (pH = 7.4): 2.205528
• Log P: 2.2381058
• 摩尔折射率: 111.6196 cm^3
• 极化性: 38.978947 Å^3
• 极化表面积: 87.63 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: 3
• 质子供体: 3
• Log P: 2.82
• LOG S: -4.18
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4