N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 786876
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C19H24N4O2/c24-18-8-4-3-7-13(18)16-11-17(23-22-16)19(25)21-15-10-9-14(15)20-12-5-1-2-6-12/h3-4,7-8,11-12,14-15,20,24H,1-2,5-6,9-10H2,(H,21,25)(H,22,23)/t14-,15+/m1/s1
• InChIKey: NGFBIJFEHSZWQV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.778432
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.67736274
• LogD (pH = 7.4): 0.26928547
• Log P: 1.3454301
• 摩尔折射率: 96.3621 cm^3
• 极化性: 38.176548 Å^3
• 极化表面积: 90.04 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: 4
• 质子供体: 4
• Log P: 0.44
• LOG S: -1.48
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5