N-[(8-{[4-(diethylamino)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 414189
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: c1(n(ncc1)C)C(=O)NCC1OC2(CCN(Cc3ccc(N(CC)CC)cc3)CC2)CC1
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccnn1C)CC
• InChI: InChI=1S/C25H37N5O2/c1-4-30(5-2)21-8-6-20(7-9-21)19-29-16-13-25(14-17-29)12-10-22(32-25)18-26-24(31)23-11-15-27-28(23)3/h6-9,11,15,22H,4-5,10,12-14,16-19H2,1-3H3,(H,26,31)
• InChIKey: YMPQWGKUQVOBHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[4-(diethylamino)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(8-{[4-(diethylamino)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methylpyrazole-3-carboxamide
• 别名: N-({8-[4-(diethylamino)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.412145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9995449
• LogD (pH = 7.4): 1.0658146
• Log P: 2.3107202
• 摩尔折射率: 140.9478 cm^3
• 极化性: 49.011223 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.22
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5