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

• ChemBase编号: 675110
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)c1sc(cc1)C1OCCC1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCCC2)C)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H25N3O2S/c1-22(12-15-13-6-3-2-4-7-14(13)20-21-15)19(23)18-10-9-17(25-18)16-8-5-11-24-16/h9-10,16H,2-8,11-12H2,1H3,(H,20,21)
• InChIKey: FCDFHSSNRUURCZ-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-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.4212675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.428834
• LogD (pH = 7.4): 3.4289443
• Log P: 3.4289458
• 摩尔折射率: 100.2746 cm^3
• 极化性: 37.58712 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.25
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4