3-phenoxy-N-(1-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl]methyl}-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 621964
• 分子式: C24H32N6O3
• 平均质量: 452.54928
• 单一同位素质量: 452.25358891
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1)C(C)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(C(C)C)Cc1c(C)nn(c1C)C)CCOc1ccccc1
• InChI: InChI=1S/C24H32N6O3/c1-17(2)30(15-22-18(3)27-28(5)19(22)4)24(32)16-29-14-20(13-25-29)26-23(31)11-12-33-21-9-7-6-8-10-21/h6-10,13-14,17H,11-12,15-16H2,1-5H3,(H,26,31)
• InChIKey: ROQNNRKSHAQFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-N-(1-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl]methyl}-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-({isopropyl[(trimethylpyrazol-4-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• 别名: N-[1-(2-{isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7656844
• LogD (pH = 7.4): 1.7677292
• Log P: 1.767773
• 摩尔折射率: 150.6107 cm^3
• 极化性: 48.090393 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.21
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 9