N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methyl-1-[(methylcarbamoyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 321669
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H26N4O4/c1-12-9-14(20-21(12)11-15(22)18-2)16(23)19-13-3-6-25-17(10-13)4-7-24-8-5-17/h9,13H,3-8,10-11H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: CNSNJKYTOLDFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methyl-1-[(methylcarbamoyl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methyl-1-[(methylcarbamoyl)methyl]pyrazole-3-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-5-methyl-1-[2-(methylamino)-2-oxoethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.258716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1983117
• LogD (pH = 7.4): -1.1983086
• Log P: -1.1983085
• 摩尔折射率: 103.3583 cm^3
• 极化性: 35.07049 Å^3
• 极化表面积: 94.48 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: 5
• 质子供体: 2
• Log P: -1.55
• LOG S: -2.7
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4