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

• ChemBase编号: 585947
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1([nH]nc(c1)C)CN1CC(CNC(=O)c2c(NC)cccc2)CC1
• Canonical SMILES: CNc1ccccc1C(=O)NCC1CCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H25N5O/c1-13-9-15(22-21-13)12-23-8-7-14(11-23)10-20-18(24)16-5-3-4-6-17(16)19-2/h3-6,9,14,19H,7-8,10-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: KHVSGCFOAFREPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.539739
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.99634707
• LogD (pH = 7.4): 0.7470109
• Log P: 1.3347636
• 摩尔折射率: 98.5652 cm^3
• 极化性: 36.150146 Å^3
• 极化表面积: 73.05 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: 3
• 质子供体: 3
• Log P: 1.78
• LOG S: -3.11
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6