2-methoxy-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 631238
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1([nH]nc(c1)C)CN1CC(CNC(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)NCC1CCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-13-9-15(21-20-13)12-22-8-7-14(11-22)10-19-18(23)16-5-3-4-6-17(16)24-2/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: WLUDGSNFKZELJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 2-methoxy-N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 2-methoxy-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.021876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2402254
• LogD (pH = 7.4): 0.4948026
• Log P: 1.0543143
• 摩尔折射率: 94.8346 cm^3
• 极化性: 35.689854 Å^3
• 极化表面积: 70.25 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: 1.1
• LOG S: -2.53
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6