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

• ChemBase编号: 479622
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1cc(C(=O)NC2CC2)ccc1OC)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1cc(ccc1OC)C(=O)NC1CC1
• InChI: InChI=1S/C19H25N5O4/c1-24-16(8-9-20-24)15(11-27-2)23-19(26)22-14-10-12(4-7-17(14)28-3)18(25)21-13-5-6-13/h4,7-10,13,15H,5-6,11H2,1-3H3,(H,21,25)(H2,22,23,26)
• InChIKey: NLFMVCFRWZIWCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.766441
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5683211
• LogD (pH = 7.4): 0.5684032
• Log P: 0.5684222
• 摩尔折射率: 116.2511 cm^3
• 极化性: 39.096542 Å^3
• 极化表面积: 106.51 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: 5
• 质子供体: 3
• Log P: 0.47
• LOG S: -2.43
• 极化表面积: 106.51 Å^2
• 可自由旋转的化学键: 8