N-[(3R,5S)-1-butyl-5-(methylcarbamoyl)pyrrolidin-3-yl]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 530027
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N[C@@H]1C[C@H](N(C1)CCCC)C(=O)NC
• Canonical SMILES: CCCCN1C[C@@H](C[C@H]1C(=O)NC)NC(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C18H25N5O2S/c1-3-4-6-23-10-13(8-16(23)18(25)19-2)20-17(24)15-9-14(21-22-15)12-5-7-26-11-12/h5,7,9,11,13,16H,3-4,6,8,10H2,1-2H3,(H,19,25)(H,20,24)(H,21,22)/t13-,16+/m1/s1
• InChIKey: GKBFZLLGULAPRW-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-butyl-5-(methylcarbamoyl)pyrrolidin-3-yl]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-butyl-5-(methylcarbamoyl)pyrrolidin-3-yl]-5-(thiophen-3-yl)-2H-pyrazole-3-carboxamide
• 别名: (4R)-1-butyl-N-methyl-4-({[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}amino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.2709875
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.33394495
• LogD (pH = 7.4): 1.214709
• Log P: 1.3781912
• 摩尔折射率: 102.4761 cm^3
• 极化性: 40.01684 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.18
• LOG S: -3.4
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7