1-methyl-N-({8-propyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 359652
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(n(ncc1)C)C(=O)NCC1OC2(CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC2(CC1)CCC(O2)CNC(=O)c1ccnn1C
• InChI: InChI=1S/C17H28N4O2/c1-3-10-21-11-7-17(8-12-21)6-4-14(23-17)13-18-16(22)15-5-9-19-20(15)2/h5,9,14H,3-4,6-8,10-13H2,1-2H3,(H,18,22)
• InChIKey: GMOLAYOSDLLFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({8-propyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-({8-propyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyrazole-3-carboxamide
• 别名: 1-methyl-N-[(8-propyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.412151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.767951
• LogD (pH = 7.4): -1.5767815
• Log P: 0.64391756
• 摩尔折射率: 101.682 cm^3
• 极化性: 34.60927 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3