1-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 601870
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nnn(c1)CCC)NC(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C19H25N7O/c1-3-11-26-14-18(23-24-26)22-19(27)21-17(16-7-5-4-6-8-16)9-12-25-13-10-20-15(25)2/h4-8,10,13-14,17H,3,9,11-12H2,1-2H3,(H2,21,22,27)
• InChIKey: PWEOADVDDDATOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 1-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-3-(1-propyl-1,2,3-triazol-4-yl)urea
• 别名: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.907726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4831892
• LogD (pH = 7.4): 2.2510104
• Log P: 2.4960504
• 摩尔折射率: 116.8703 cm^3
• 极化性: 39.18135 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.17
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 8