3-cyclopropyl-N-{[3-(dimethylamino)thiolan-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 752575
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCC1(N(C)C)CCSC1
• Canonical SMILES: CN(C1(CSCC1)CNC(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C14H22N4OS/c1-18(2)14(5-6-20-9-14)8-15-13(19)12-7-11(16-17-12)10-3-4-10/h7,10H,3-6,8-9H2,1-2H3,(H,15,19)(H,16,17)
• InChIKey: UKBOAJLFAMTGIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-{[3-(dimethylamino)thiolan-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-{[3-(dimethylamino)thiolan-3-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.750212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2200093
• LogD (pH = 7.4): -0.4999217
• Log P: 0.5312638
• 摩尔折射率: 83.2391 cm^3
• 极化性: 31.45216 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.15
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5