N-({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbenzamide

• ChemBase编号: 661285
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(CNC(=O)c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)C(=O)NCC1CCN(C1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C18H23ClN4O/c1-12-4-3-5-15(8-12)18(24)20-9-14-6-7-23(10-14)11-16-17(19)13(2)21-22-16/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: AABHHAZMPWWPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbenzamide
• IUPAC传统名: N-({1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbenzamide
• 别名: N-({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.72382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8159619
• LogD (pH = 7.4): 2.1827056
• Log P: 2.3294516
• 摩尔折射率: 98.2174 cm^3
• 极化性: 36.841713 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.03
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5