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

• ChemBase编号: 473865
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CC1NCCOC1)C
• Canonical SMILES: CN(C(=O)CC1NCCOC1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H26N4O2/c1-20(16(21)9-12-11-22-8-7-17-12)10-15-13-5-3-2-4-6-14(13)18-19-15/h12,17H,2-11H2,1H3,(H,18,19)
• InChIKey: FOHMOZZMPPGBPW-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-(morpholin-3-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(morpholin-3-yl)acetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.4213085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5139006
• LogD (pH = 7.4): 0.20272338
• Log P: 0.7748392
• 摩尔折射率: 85.7302 cm^3
• 极化性: 32.89935 Å^3
• 极化表面积: 70.25 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: 0.28
• LOG S: -2.98
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4