3-(1-methyl-1H-pyrrol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 317511
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H23N5O2/c1-24-10-4-8-19(24)17-12-18(23-22-17)20(26)25(14-16-7-5-11-27-16)13-15-6-2-3-9-21-15/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3,(H,22,23)
• InChIKey: VWRKOEUQJIRRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.339223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7411789
• LogD (pH = 7.4): 1.7538497
• Log P: 1.758922
• 摩尔折射率: 102.9801 cm^3
• 极化性: 40.092323 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.42
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6