N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-4-[(2-methylphenyl)sulfanyl]piperidine-1-carboxamide

• ChemBase编号: 416136
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(NC(=O)N2CCC(Sc3c(C)cccc3)CC2)n(ncc1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)Nc1ccnn1CC1CC1
• InChI: InChI=1S/C20H26N4OS/c1-15-4-2-3-5-18(15)26-17-9-12-23(13-10-17)20(25)22-19-8-11-21-24(19)14-16-6-7-16/h2-5,8,11,16-17H,6-7,9-10,12-14H2,1H3,(H,22,25)
• InChIKey: UNDHFNIUHOULKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-4-[(2-methylphenyl)sulfanyl]piperidine-1-carboxamide
• IUPAC传统名: N-[2-(cyclopropylmethyl)pyrazol-3-yl]-4-[(2-methylphenyl)sulfanyl]piperidine-1-carboxamide
• 别名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-4-[(2-methylphenyl)thio]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.23897
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.36639
• LogD (pH = 7.4): 3.3664548
• Log P: 3.3664563
• 摩尔折射率: 118.9093 cm^3
• 极化性: 40.750908 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5