2-{[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazol-3-yl]formamido}-N-ethylpropanamide

• ChemBase编号: 385723
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC(C(=O)NCC)C
• Canonical SMILES: CCNC(=O)C(NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C17H20N6O2/c1-3-18-16(24)11(2)20-17(25)14-8-12(21-22-14)9-23-10-19-13-6-4-5-7-15(13)23/h4-8,10-11H,3,9H2,1-2H3,(H,18,24)(H,20,25)(H,21,22)
• InChIKey: ZVKCXNVTHFZSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazol-3-yl]formamido}-N-ethylpropanamide
• IUPAC传统名: 2-{[5-(1,3-benzodiazol-1-ylmethyl)-1H-pyrazol-3-yl]formamido}-N-ethylpropanamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[2-(ethylamino)-1-methyl-2-oxoethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.569283
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.42703843
• LogD (pH = 7.4): 0.6792102
• Log P: 0.7122939
• 摩尔折射率: 93.6918 cm^3
• 极化性: 36.070686 Å^3
• 极化表面积: 104.7 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: 3
• Log P: -0.48
• LOG S: -2.58
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 6