N-[2-(dimethylamino)ethyl]-1-ethyl-N-(oxolan-2-ylmethyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 570762
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(CC1CCCO1)CCN(C)C)C(C)C
• InChI: InChI=1S/C18H32N4O2/c1-6-22-17(12-16(19-22)14(2)3)18(23)21(10-9-20(4)5)13-15-8-7-11-24-15/h12,14-15H,6-11,13H2,1-5H3
• InChIKey: ZPWHABNKVBFBEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-ethyl-N-(oxolan-2-ylmethyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-ethyl-5-isopropyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-ethyl-3-isopropyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0662593
• LogD (pH = 7.4): 0.68920624
• Log P: 1.7880332
• 摩尔折射率: 108.526 cm^3
• 极化性: 37.091225 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.14
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8