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

• ChemBase编号: 420740
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC(c1c(n(nc1)c1c(C)cccc1)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC(c1cnn(c1C)c1ccccc1C)C)C(C)C
• InChI: InChI=1S/C22H29N5O/c1-7-26-21(12-19(25-26)14(2)3)22(28)24-16(5)18-13-23-27(17(18)6)20-11-9-8-10-15(20)4/h8-14,16H,7H2,1-6H3,(H,24,28)
• InChIKey: FYSVPBPDLVXJHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.401639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.066808
• LogD (pH = 7.4): 4.066971
• Log P: 4.0669727
• 摩尔折射率: 124.9395 cm^3
• 极化性: 42.901382 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -7.48
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4