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

• ChemBase编号: 394923
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(C(=O)N(CC2OCCC2)CCN(C)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(CC1CCCO1)CCN(C)C
• InChI: InChI=1S/C20H28N4O3/c1-23(2)9-10-24(14-17-8-5-11-27-17)20(25)18-13-21-22-19(18)15-6-4-7-16(12-15)26-3/h4,6-7,12-13,17H,5,8-11,14H2,1-3H3,(H,21,22)
• InChIKey: ILAKFWNRRFRRAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.605506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9662083
• LogD (pH = 7.4): 0.78894305
• Log P: 1.8880602
• 摩尔折射率: 106.1184 cm^3
• 极化性: 41.505066 Å^3
• 极化表面积: 70.69 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: 0.49
• LOG S: -2.33
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8