N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 508087
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(n[nH]c2c1CCC2)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]c2c1CCC2
• InChI: InChI=1S/C17H24N4O2S/c22-16(15-13-2-1-3-14(13)19-20-15)18-12-5-4-11(10-12)17(23)21-6-8-24-9-7-21/h11-12H,1-10H2,(H,18,22)(H,19,20)/t11-,12+/m0/s1
• InChIKey: UMUDOCBUKVCNAC-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(1R*,3S*)-3-(4-thiomorpholinylcarbonyl)cyclopentyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.036505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0883858
• LogD (pH = 7.4): 1.0883893
• Log P: 1.0883904
• 摩尔折射率: 95.89 cm^3
• 极化性: 35.88915 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: 0.08
• LOG S: -3.12
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3