2-(4-chloro-1H-pyrazol-1-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylpropanamide

• ChemBase编号: 493886
• 分子式: C16H22ClN5O
• 平均质量: 335.83178
• 单一同位素质量: 335.15128803
• SMILES: n1(C(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)C)ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)C(C(=O)N(Cc1n[nH]c2c1CCCCC2)C)C
• InChI: InChI=1S/C16H22ClN5O/c1-11(22-9-12(17)8-18-22)16(23)21(2)10-15-13-6-4-3-5-7-14(13)19-20-15/h8-9,11H,3-7,10H2,1-2H3,(H,19,20)
• InChIKey: WSNUZYMKMHPJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylpropanamide
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylpropanamide
• 别名: 2-(4-chloro-1H-pyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.421305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4632297
• LogD (pH = 7.4): 2.4633515
• Log P: 2.4633532
• 摩尔折射率: 101.8528 cm^3
• 极化性: 34.2129 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.79
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4