N-{2-[cyclopentyl(methyl)amino]ethyl}-3-(4-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 549224
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)CCN(C1CCCC1)C
• InChI: InChI=1S/C19H26N4O2/c1-22(15-5-3-4-6-15)11-12-23(2)19(25)18-13-17(20-21-18)14-7-9-16(24)10-8-14/h7-10,13,15,24H,3-6,11-12H2,1-2H3,(H,20,21)
• InChIKey: JKINZAUMTCTJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[cyclopentyl(methyl)amino]ethyl}-3-(4-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[cyclopentyl(methyl)amino]ethyl}-5-(4-hydroxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{2-[cyclopentyl(methyl)amino]ethyl}-3-(4-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.445233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7469108
• LogD (pH = 7.4): 0.6339596
• Log P: 1.8241135
• 摩尔折射率: 99.6721 cm^3
• 极化性: 38.900585 Å^3
• 极化表面积: 72.46 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: 1.12
• LOG S: -2.07
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6