N-[1-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase编号: 736110
• 分子式: C21H26N6O3
• 平均质量: 410.46954
• 单一同位素质量: 410.20663872
• SMILES: n1(nc(cc1C)C)CCNC(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCCn1nc(cc1C)C)CCOc1ccccc1
• InChI: InChI=1S/C21H26N6O3/c1-16-12-17(2)27(25-16)10-9-22-21(29)15-26-14-18(13-23-26)24-20(28)8-11-30-19-6-4-3-5-7-19/h3-7,12-14H,8-11,15H2,1-2H3,(H,22,29)(H,24,28)
• InChIKey: VQBLIXLHUZRYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC传统名: N-[1-({[2-(3,5-dimethylpyrazol-1-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• 别名: N-[1-(2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84496504
• LogD (pH = 7.4): 0.84790635
• Log P: 0.8479617
• 摩尔折射率: 136.023 cm^3
• 极化性: 42.662918 Å^3
• 极化表面积: 103.07 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: 2
• Log P: 1.82
• LOG S: -5.41
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 10