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

• ChemBase编号: 708434
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)NCc1n[nH]c(c1)C)C)C
• Canonical SMILES: O=C(Nc1cc2c(cc1C)n(c(=O)n2C)C)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C16H20N6O2/c1-9-5-13-14(22(4)16(24)21(13)3)7-12(9)18-15(23)17-8-11-6-10(2)19-20-11/h5-7H,8H2,1-4H3,(H,19,20)(H2,17,18,23)
• InChIKey: MNVGPWKHYAQAQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.475087
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.186196
• LogD (pH = 7.4): 1.1863583
• Log P: 1.1863607
• 摩尔折射率: 92.6317 cm^3
• 极化性: 33.427082 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.49
• LOG S: -2.87
• 极化表面积: 96.74 Å^2
• 可自由旋转的化学键: 3