N-[3-({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 523785
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(nccc1CCNC(=O)Nc1cc(NC(=O)C2CCCC2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C1CCCC1)NCCc1ccnn1C
• InChI: InChI=1S/C19H25N5O2/c1-24-17(10-12-21-24)9-11-20-19(26)23-16-8-4-7-15(13-16)22-18(25)14-5-2-3-6-14/h4,7-8,10,12-14H,2-3,5-6,9,11H2,1H3,(H,22,25)(H2,20,23,26)
• InChIKey: VIJOEANFWMGSOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[2-(2-methylpyrazol-3-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{3-[({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.162389
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1399062
• LogD (pH = 7.4): 2.1400225
• Log P: 2.1400247
• 摩尔折射率: 114.2175 cm^3
• 极化性: 37.874496 Å^3
• 极化表面积: 88.05 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: 2.16
• LOG S: -3.64
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6