4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-{1-[(methylcarbamoyl)methyl]-1H-pyrazol-4-yl}benzamide

• ChemBase编号: 663541
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(ncc(c1)NC(=O)c1ccc(CN2CC=CC2)cc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)NC(=O)c1ccc(cc1)CN1CC=CC1
• InChI: InChI=1S/C18H21N5O2/c1-19-17(24)13-23-12-16(10-20-23)21-18(25)15-6-4-14(5-7-15)11-22-8-2-3-9-22/h2-7,10,12H,8-9,11,13H2,1H3,(H,19,24)(H,21,25)
• InChIKey: UBENDYNUCUIMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-{1-[(methylcarbamoyl)methyl]-1H-pyrazol-4-yl}benzamide
• IUPAC传统名: 4-(2,5-dihydropyrrol-1-ylmethyl)-N-{1-[(methylcarbamoyl)methyl]pyrazol-4-yl}benzamide
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-{1-[2-(methylamino)-2-oxoethyl]-1H-pyrazol-4-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.21367
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9544454
• LogD (pH = 7.4): -0.18029457
• Log P: 0.68479496
• 摩尔折射率: 110.1907 cm^3
• 极化性: 36.24269 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 0.46
• LOG S: -2.07
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6