N-cyclopropyl-4-methoxy-3-{[(1H-pyrazol-3-ylmethyl)carbamoyl]amino}benzamide

• ChemBase编号: 455130
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: C(=O)(NC1CC1)c1cc(NC(=O)NCc2n[nH]cc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1cc[nH]n1)C(=O)NC1CC1
• InChI: InChI=1S/C16H19N5O3/c1-24-14-5-2-10(15(22)19-11-3-4-11)8-13(14)20-16(23)17-9-12-6-7-18-21-12/h2,5-8,11H,3-4,9H2,1H3,(H,18,21)(H,19,22)(H2,17,20,23)
• InChIKey: RNVWZBGCRWCLCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-{[(1H-pyrazol-3-ylmethyl)carbamoyl]amino}benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-{[(1H-pyrazol-3-ylmethyl)carbamoyl]amino}benzamide
• 别名: N-cyclopropyl-4-methoxy-3-({[(1H-pyrazol-3-ylmethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 11.787837
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.59336615
• LogD (pH = 7.4): 0.5934077
• Log P: 0.59342533
• 摩尔折射率: 89.9217 cm^3
• 极化性: 32.95238 Å^3
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.49
• LOG S: -2.02
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 6