1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea

• ChemBase编号: 388748
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)N(Cc2n(ccn2)C)CCC)ccc1
• Canonical SMILES: CCCN(C(=O)Nc1cccc(c1)c1nnc([nH]1)CC)Cc1nccn1C
• InChI: InChI=1S/C19H25N7O/c1-4-10-26(13-17-20-9-11-25(17)3)19(27)21-15-8-6-7-14(12-15)18-22-16(5-2)23-24-18/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,21,27)(H,22,23,24)
• InChIKey: SCLIDDYVQBZOOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea
• IUPAC传统名: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[(1-methylimidazol-2-yl)methyl]-3-propylurea
• 别名: N'-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylurea

理论计算性质

JChem

• Acid pKa: 10.399674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3267345
• LogD (pH = 7.4): 1.8565135
• Log P: 1.8763878
• 摩尔折射率: 117.795 cm^3
• 极化性: 39.84334 Å^3
• 极化表面积: 91.73 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: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.83
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7