N-ethyl-5-(1H-indol-1-ylmethyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 452026
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)CC1CCCO1
• InChI: InChI=1S/C20H24N4O2/c1-2-23(14-17-7-5-11-26-17)20(25)18-12-16(21-22-18)13-24-10-9-15-6-3-4-8-19(15)24/h3-4,6,8-10,12,17H,2,5,7,11,13-14H2,1H3,(H,21,22)
• InChIKey: XOZBXZNDQYBSFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(1H-indol-1-ylmethyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-(indol-1-ylmethyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-ethyl-5-(1H-indol-1-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.563793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.703542
• LogD (pH = 7.4): 2.7006862
• Log P: 2.7035818
• 摩尔折射率: 101.7218 cm^3
• 极化性: 39.387253 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.54
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6