4-(5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine

• ChemBase编号: 738945
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C21H22N4OS/c1-15-3-2-4-18(13-15)27-17-7-11-25(12-8-17)21(26)20-14-19(23-24-20)16-5-9-22-10-6-16/h2-6,9-10,13-14,17H,7-8,11-12H2,1H3,(H,23,24)
• InChIKey: AFUHEQNHTVMCES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine
• IUPAC传统名: 4-(5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine
• 别名: 4-[5-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]pyridine

理论计算性质

JChem

• Acid pKa: 9.31012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0458236
• LogD (pH = 7.4): 3.0494998
• Log P: 3.0547917
• 摩尔折射率: 110.5215 cm^3
• 极化性: 42.924465 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.74
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4