N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide

• ChemBase编号: 698804
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)C1(COC)CCC1)C
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C17H27N3O2/c1-20(16(21)17(12-22-2)9-6-10-17)11-15-13-7-4-3-5-8-14(13)18-19-15/h3-12H2,1-2H3,(H,18,19)
• InChIKey: NLVLMHKYCZPSEA-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}-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1-(methoxymethyl)-N-methylcyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3307319
• LogD (pH = 7.4): 2.3308425
• Log P: 2.330844
• 摩尔折射率: 87.1789 cm^3
• 极化性: 33.208138 Å^3
• 极化表面积: 58.22 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: 2.01
• LOG S: -3.14
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5