N-[(3R,5S)-5-(methylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 448963
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N[C@@H]1C[C@H](N(C(=O)CSC)C1)C(=O)NC
• Canonical SMILES: CSCC(=O)N1C[C@@H](C[C@H]1C(=O)NC)NC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H25N5O3S/c1-18-16(24)13-7-10(8-22(13)14(23)9-26-2)19-17(25)15-11-5-3-4-6-12(11)20-21-15/h10,13H,3-9H2,1-2H3,(H,18,24)(H,19,25)(H,20,21)/t10-,13+/m1/s1
• InChIKey: PGDRFJCWUGKEDA-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(methylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(methylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-{(3R,5S)-5-[(methylamino)carbonyl]-1-[(methylthio)acetyl]pyrrolidin-3-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.039211
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.1320714
• LogD (pH = 7.4): -0.13206825
• Log P: -0.13206723
• 摩尔折射率: 100.7481 cm^3
• 极化性: 37.878128 Å^3
• 极化表面积: 107.19 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: 3
• Log P: -0.52
• LOG S: -2.83
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5