N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 785088
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1ccc(cc1)C1CNCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCNC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22N4O/c1-11-16(12(2)21-20-11)10-19-17(22)14-5-3-13(4-6-14)15-7-8-18-9-15/h3-6,15,18H,7-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: KSRUTZNKDISPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-3-yl)benzamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.724067
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.096302
• LogD (pH = 7.4): -1.908803
• Log P: 1.1456008
• 摩尔折射率: 88.8173 cm^3
• 极化性: 33.007183 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.41
• LOG S: -2.58
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4