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

• ChemBase编号: 577413
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(Cc1ccccn1)CC1CCCO1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)11-17-12-19(23(3)22-17)20(25)24(14-18-8-6-10-26-18)13-16-7-4-5-9-21-16/h4-5,7,9,12,15,18H,6,8,10-11,13-14H2,1-3H3
• InChIKey: OWDYJBVYRZYKFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-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): 2.1717
• LogD (pH = 7.4): 2.1892264
• Log P: 2.1894548
• 摩尔折射率: 112.2669 cm^3
• 极化性: 38.733303 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.38
• LOG S: -2.53
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7