5-cyclopropyl-N-[2-(dimethylamino)ethyl]-3-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 543447
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1c(C)n[nH]c1C1CC1)CC1CCCO1)C
• InChI: InChI=1S/C17H28N4O2/c1-12-15(16(19-18-12)13-6-7-13)17(22)21(9-8-20(2)3)11-14-5-4-10-23-14/h13-14H,4-11H2,1-3H3,(H,18,19)
• InChIKey: ZLYSNBSHQAQHJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(dimethylamino)ethyl]-3-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclopropyl-N-[2-(dimethylamino)ethyl]-5-methyl-N-(oxolan-2-ylmethyl)-2H-pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(dimethylamino)ethyl]-3-methyl-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.84186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0873888
• LogD (pH = 7.4): -0.33151895
• Log P: 0.7673566
• 摩尔折射率: 91.8256 cm^3
• 极化性: 34.53012 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.08
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7