N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-1H-indazole-3-carboxamide

• ChemBase编号: 739761
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N[C@@H]1C[C@H](N(C(=O)COC)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)COC)NC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N5O4/c1-3-19-17(25)14-8-11(9-23(14)15(24)10-27-2)20-18(26)16-12-6-4-5-7-13(12)21-22-16/h4-7,11,14H,3,8-10H2,1-2H3,(H,19,25)(H,20,26)(H,21,22)/t11-,14+/m1/s1
• InChIKey: AZWDBAWLKZPBGZ-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-1H-indazole-3-carboxamide
• 别名: N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(methoxyacetyl)pyrrolidin-3-yl]-1H-indazole-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.2229805
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.76050586
• LogD (pH = 7.4): -0.7667456
• Log P: -0.76042545
• 摩尔折射率: 98.2839 cm^3
• 极化性: 38.322273 Å^3
• 极化表面积: 116.42 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: 3
• Log P: -0.62
• LOG S: -2.7
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 6