N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 662619
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N[C@H]1C[C@H](N(C1)CC)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC)NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C19H25N5O3/c1-3-20-19(27)17-9-13(11-24(17)4-2)21-18(26)16-10-15(22-23-16)12-5-7-14(25)8-6-12/h5-8,10,13,17,25H,3-4,9,11H2,1-2H3,(H,20,27)(H,21,26)(H,22,23)/t13-,17-/m0/s1
• InChIKey: VTWZGOVWVMLZIA-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: (4S)-N,1-diethyl-4-({[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}amino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.149251
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.5722943
• LogD (pH = 7.4): 0.6742639
• Log P: 0.788393
• 摩尔折射率: 102.9748 cm^3
• 极化性: 40.108776 Å^3
• 极化表面积: 110.35 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: 5
• 质子供体: 4
• Log P: -0.81
• LOG S: -1.95
• 极化表面积: 110.35 Å^2
• 可自由旋转的化学键: 6