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

• ChemBase编号: 494642
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nnn(c1)C(C)C)NC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)Nc1nnn(c1)C(C)C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H25N7O/c1-11(2)23-10-15(20-21-23)17-16(24)22(3)9-14-12-7-5-4-6-8-13(12)18-19-14/h10-11H,4-9H2,1-3H3,(H,17,24)(H,18,19)
• InChIKey: ATJTXEJAFBUAKW-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-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]urea
• IUPAC传统名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(1-isopropyl-1,2,3-triazol-4-yl)-1-methylurea
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N'-(1-isopropyl-1H-1,2,3-triazol-4-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 10.86506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5105193
• LogD (pH = 7.4): 2.5104902
• Log P: 2.510633
• 摩尔折射率: 106.0249 cm^3
• 极化性: 34.328312 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: 1.35
• LOG S: -2.77
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4