3-methyl-N-{1-oxaspiro[4.5]decan-3-yl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 531688
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(C(=O)NC2CC3(OC2)CCCCC3)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC1COC2(C1)CCCCC2)C
• InChI: InChI=1S/C17H27N3O2/c1-3-9-20-11-15(13(2)19-20)16(21)18-14-10-17(22-12-14)7-5-4-6-8-17/h11,14H,3-10,12H2,1-2H3,(H,18,21)
• InChIKey: JAOUQWQNTQPOMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{1-oxaspiro[4.5]decan-3-yl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-{1-oxaspiro[4.5]decan-3-yl}-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-1-oxaspiro[4.5]dec-3-yl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.570203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1102529
• LogD (pH = 7.4): 2.1103864
• Log P: 2.1103883
• 摩尔折射率: 97.3145 cm^3
• 极化性: 33.000004 Å^3
• 极化表面积: 56.15 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: 2.6
• LOG S: -3.65
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4