4-hydroxy-3-methyl-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 413996
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)c2cc(c(cc2)O)C)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(C1)CNC(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C18H24N4O2/c1-13-7-16(3-4-17(13)23)18(24)19-8-14-5-6-22(11-14)12-15-9-20-21(2)10-15/h3-4,7,9-10,14,23H,5-6,8,11-12H2,1-2H3,(H,19,24)
• InChIKey: WVKAJTLCKWQENU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-methyl-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-hydroxy-3-methyl-N-({1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 4-hydroxy-3-methyl-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.954155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2249218
• LogD (pH = 7.4): 0.5322664
• Log P: 1.0379193
• 摩尔折射率: 106.1405 cm^3
• 极化性: 35.539455 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.67
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5