1-methyl-N-{[8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 437494
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(n(ncc1)C)C(=O)NCC1OC2(CCN(Cc3cscc3)CC2)CC1
• Canonical SMILES: O=C(c1ccnn1C)NCC1CCC2(O1)CCN(CC2)Cc1ccsc1
• InChI: InChI=1S/C19H26N4O2S/c1-22-17(3-8-21-22)18(24)20-12-16-2-5-19(25-16)6-9-23(10-7-19)13-15-4-11-26-14-15/h3-4,8,11,14,16H,2,5-7,9-10,12-13H2,1H3,(H,20,24)
• InChIKey: ALBJHQJKARMXCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.412145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8135976
• LogD (pH = 7.4): -0.13592854
• Log P: 1.2695023
• 摩尔折射率: 114.1278 cm^3
• 极化性: 39.182762 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: 1.63
• LOG S: -4.74
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5