N-[1-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase编号: 453564
• 分子式: C21H26N6O3
• 平均质量: 410.46954
• 单一同位素质量: 410.20663872
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H26N6O3/c1-3-26(14-17-11-22-25(2)13-17)21(29)16-27-15-18(12-23-27)24-20(28)9-10-30-19-7-5-4-6-8-19/h4-8,11-13,15H,3,9-10,14,16H2,1-2H3,(H,24,28)
• InChIKey: MGWVDCBKGFGSTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC传统名: N-[1-({ethyl[(1-methylpyrazol-4-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• 别名: N-[1-(2-{ethyl[(1-methyl-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): 1.0201688
• LogD (pH = 7.4): 1.0202477
• Log P: 1.0202665
• 摩尔折射率: 136.4507 cm^3
• 极化性: 42.73628 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: 1.49
• LOG S: -4.38
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 9