N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]-1H-indazole-3-carboxamide

• ChemBase编号: 495666
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N[C@H]1C[C@@H](C(=O)N2CCSCC2)CC1
• Canonical SMILES: O=C(N1CCSCC1)[C@H]1CC[C@H](C1)NC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N4O2S/c23-17(16-14-3-1-2-4-15(14)20-21-16)19-13-6-5-12(11-13)18(24)22-7-9-25-10-8-22/h1-4,12-13H,5-11H2,(H,19,23)(H,20,21)/t12-,13+/m0/s1
• InChIKey: STQUPXLITHZJKN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]-1H-indazole-3-carboxamide
• 别名: N-[(1R*,3S*)-3-(4-thiomorpholinylcarbonyl)cyclopentyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.224369
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3354084
• LogD (pH = 7.4): 1.3291888
• Log P: 1.335489
• 摩尔折射率: 99.305 cm^3
• 极化性: 38.71404 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.49
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3