3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]urea

• ChemBase编号: 347928
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1(nc(c(c1C)NC(=O)NCc1cc2[nH]c(nc2cc1)C)C)C(C)C
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C(C)C)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C18H24N6O/c1-10(2)24-12(4)17(11(3)23-24)22-18(25)19-9-14-6-7-15-16(8-14)21-13(5)20-15/h6-8,10H,9H2,1-5H3,(H,20,21)(H2,19,22,25)
• InChIKey: GSLBKZQALNLSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]urea
• IUPAC传统名: 3-(1-isopropyl-3,5-dimethylpyrazol-4-yl)-1-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]urea
• 别名: N-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-N'-[(2-methyl-1H-benzimidazol-6-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.364397
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9877262
• LogD (pH = 7.4): 1.734436
• Log P: 1.7670573
• 摩尔折射率: 110.2702 cm^3
• 极化性: 37.786694 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: 2.43
• LOG S: -3.76
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4