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

• ChemBase编号: 700025
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1([nH]nc(c1)C)CN1CC(CNC(=O)CN2CCCCCC2)CC1
• Canonical SMILES: O=C(CN1CCCCCC1)NCC1CCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H31N5O/c1-15-10-17(21-20-15)13-23-9-6-16(12-23)11-19-18(24)14-22-7-4-2-3-5-8-22/h10,16H,2-9,11-14H2,1H3,(H,19,24)(H,20,21)
• InChIKey: MMAYFSBPQVUFBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.571755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3870263
• LogD (pH = 7.4): -0.86982745
• Log P: 0.54424435
• 摩尔折射率: 97.8729 cm^3
• 极化性: 37.48029 Å^3
• 极化表面积: 64.26 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: 1.69
• LOG S: -3.08
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6