1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 407862
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)NCCCc1c([nH]nc1C)C)C)C
• Canonical SMILES: O=C(Nc1cc2n(C)c(=O)n(c2cc1C)C)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H26N6O2/c1-11-9-16-17(25(5)19(27)24(16)4)10-15(11)21-18(26)20-8-6-7-14-12(2)22-23-13(14)3/h9-10H,6-8H2,1-5H3,(H,22,23)(H2,20,21,26)
• InChIKey: RLBAYYSMUNWGAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.554333
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.966044
• LogD (pH = 7.4): 1.9694451
• Log P: 1.9694889
• 摩尔折射率: 107.1014 cm^3
• 极化性: 38.853397 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.79
• LOG S: -4.28
• 极化表面积: 96.74 Å^2
• 可自由旋转的化学键: 5