N,N-diethyl-4-({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]carbamoyl}amino)-3-methylbenzamide

• ChemBase编号: 545696
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1c(cc(C(=O)N(CC)CC)cc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1ccc(cc1C)C(=O)N(CC)CC
• InChI: InChI=1S/C20H29N5O3/c1-6-25(7-2)19(26)15-8-9-16(14(3)12-15)22-20(27)23-17(13-28-5)18-10-11-21-24(18)4/h8-12,17H,6-7,13H2,1-5H3,(H2,22,23,27)
• InChIKey: IJKKGQWCVPPQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]carbamoyl}amino)-3-methylbenzamide
• IUPAC传统名: N,N-diethyl-4-({[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]carbamoyl}amino)-3-methylbenzamide
• 别名: N,N-diethyl-4-[({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}carbonyl)amino]-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.028853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7111415
• LogD (pH = 7.4): 1.71124
• Log P: 1.7112423
• 摩尔折射率: 122.0118 cm^3
• 极化性: 40.865788 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.99
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8