N-[3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 593829
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Nc1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C1CCCC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N5O2/c1-12-17(13(2)24-23-12)11-20-19(26)22-16-9-5-8-15(10-16)21-18(25)14-6-3-4-7-14/h5,8-10,14H,3-4,6-7,11H2,1-2H3,(H,21,25)(H,23,24)(H2,20,22,26)
• InChIKey: PGMCMAQQRGJMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{3-[({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.134746
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.3644934
• LogD (pH = 7.4): 2.3672829
• Log P: 2.3673193
• 摩尔折射率: 103.9998 cm^3
• 极化性: 37.795414 Å^3
• 极化表面积: 98.91 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: 4
• Log P: 2.81
• LOG S: -4.19
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 5