N-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 674396
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(c1cn(nc1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(NC(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C20H25N5O2/c1-13(2)16-10-18(24(4)23-16)20(26)22-14(3)15-11-21-25(12-15)17-8-6-7-9-19(17)27-5/h6-14H,1-5H3,(H,22,26)
• InChIKey: DMLMUNKEAMDYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-{1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl}-2-methylpyrazole-3-carboxamide
• 别名: 3-isopropyl-N-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.404783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8394067
• LogD (pH = 7.4): 2.8395097
• Log P: 2.839511
• 摩尔折射率: 116.4632 cm^3
• 极化性: 40.05332 Å^3
• 极化表面积: 73.97 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: 2.63
• LOG S: -4.12
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6