1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methyl-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

• ChemBase编号: 855187
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12nn(nc1cccc2NC(=O)N(Cc1n[nH]c2c1CCCCC2)C)C
• Canonical SMILES: Cn1nc2c(n1)cccc2NC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H23N7O/c1-24(11-16-12-7-4-3-5-8-13(12)20-21-16)18(26)19-14-9-6-10-15-17(14)23-25(2)22-15/h6,9-10H,3-5,7-8,11H2,1-2H3,(H,19,26)(H,20,21)
• InChIKey: SVXSSBFXBNBXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methyl-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea
• IUPAC传统名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methyl-3-(2-methyl-1,2,3-benzotriazol-4-yl)urea
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-N'-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.39236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6090329
• LogD (pH = 7.4): 2.6091022
• Log P: 2.6091456
• 摩尔折射率: 112.8218 cm^3
• 极化性: 38.109306 Å^3
• 极化表面积: 91.73 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: 2
• Log P: 2.42
• LOG S: -3.84
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3