N-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 835419
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(NC(=O)N2CC(CSC)CCC2)n(ncc1)Cc1c(OC)cccc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1ccnn1Cc1ccccc1OC
• InChI: InChI=1S/C19H26N4O2S/c1-25-17-8-4-3-7-16(17)13-23-18(9-10-20-23)21-19(24)22-11-5-6-15(12-22)14-26-2/h3-4,7-10,15H,5-6,11-14H2,1-2H3,(H,21,24)
• InChIKey: DJXZCXRKTFNBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-{2-[(2-methoxyphenyl)methyl]pyrazol-3-yl}-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-[1-(2-methoxybenzyl)-1H-pyrazol-5-yl]-3-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2061405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8672512
• LogD (pH = 7.4): 2.86731
• Log P: 2.8673115
• 摩尔折射率: 117.7467 cm^3
• 极化性: 40.410805 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.99
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6