1-(1H-1,2,3-benzotriazol-4-yl)-3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methylurea

• ChemBase编号: 835029
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)Nc1c2nn[nH]c2ccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C15H17N7O/c1-22(8-13-9-4-2-5-10(9)17-18-13)15(23)16-11-6-3-7-12-14(11)20-21-19-12/h3,6-7H,2,4-5,8H2,1H3,(H,16,23)(H,17,18)(H,19,20,21)
• InChIKey: SAYNJOIAHCWSGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,2,3-benzotriazol-4-yl)-3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methylurea
• IUPAC传统名: 1-(1H-1,2,3-benzotriazol-4-yl)-3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methylurea
• 别名: N'-1H-1,2,3-benzotriazol-4-yl-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 8.488592
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.53416
• LogD (pH = 7.4): 1.5015243
• Log P: 1.5347073
• 摩尔折射率: 88.0817 cm^3
• 极化性: 32.675835 Å^3
• 极化表面积: 102.59 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: 4
• 质子供体: 3
• Log P: 1.07
• LOG S: -2.38
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 3