N-[(3R,4S)-4-cyclopropyl-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 739151
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: N1(C(=O)N(C)C)C[C@@H]([C@@H](NC(=O)c2cc(n[nH]2)c2sc(cc2)C)C1)C1CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1[nH]nc(c1)c1ccc(s1)C)N(C)C
• InChI: InChI=1S/C19H25N5O2S/c1-11-4-7-17(27-11)14-8-15(22-21-14)18(25)20-16-10-24(19(26)23(2)3)9-13(16)12-5-6-12/h4,7-8,12-13,16H,5-6,9-10H2,1-3H3,(H,20,25)(H,21,22)/t13-,16+/m1/s1
• InChIKey: JNSRNUHGJDERNN-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(dimethylamino)carbonyl]pyrrolidin-3-yl}-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.989462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7824224
• LogD (pH = 7.4): 1.7718022
• Log P: 1.7825645
• 摩尔折射率: 105.3992 cm^3
• 极化性: 40.67558 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.36
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4