1-(1H-1,2,3-benzotriazol-5-yl)-3-cyclopropyl-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 606404
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1cc2nn[nH]c2cc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H21N7O/c1-10-14(11(2)23(3)21-10)9-24(13-5-6-13)17(25)18-12-4-7-15-16(8-12)20-22-19-15/h4,7-8,13H,5-6,9H2,1-3H3,(H,18,25)(H,19,20,22)
• InChIKey: MAOSRQYFCJLMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,2,3-benzotriazol-5-yl)-3-cyclopropyl-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(1H-1,2,3-benzotriazol-5-yl)-3-cyclopropyl-3-[(trimethylpyrazol-4-yl)methyl]urea
• 别名: N'-1H-1,2,3-benzotriazol-5-yl-N-cyclopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 8.606041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.599222
• LogD (pH = 7.4): 1.576046
• Log P: 1.6016283
• 摩尔折射率: 107.8596 cm^3
• 极化性: 36.267212 Å^3
• 极化表面积: 91.73 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: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.61
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4