N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 603488
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Cn1c(ncc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)Cn1ccnc1c1ccccc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H25N5O/c1-25(14-19-17-10-6-3-7-11-18(17)23-24-19)20(27)15-26-13-12-22-21(26)16-8-4-2-5-9-16/h2,4-5,8-9,12-13H,3,6-7,10-11,14-15H2,1H3,(H,23,24)
• InChIKey: VDBHOQDKUYWCPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4301913
• LogD (pH = 7.4): 2.9739752
• Log P: 2.9926605
• 摩尔折射率: 116.6038 cm^3
• 极化性: 40.70237 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.33
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5