methyl N-(1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxopropan-2-yl)carbamate

• ChemBase编号: 493393
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(NC(=O)OC)C)CC1)c1c(C)cccc1
• Canonical SMILES: COC(=O)NC(C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-6-4-5-7-16(13)17-12-21-23-18(17)15-8-10-24(11-9-15)19(25)14(2)22-20(26)27-3/h4-7,12,14-15H,8-11H2,1-3H3,(H,21,23)(H,22,26)
• InChIKey: WODKOCDFUQPNNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxopropan-2-yl)carbamate
• IUPAC传统名: methyl N-(1-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-1-oxopropan-2-yl)carbamate
• 别名: methyl (1-methyl-2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)carbamate

理论计算性质

JChem

• Acid pKa: 13.409925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.077837
• LogD (pH = 7.4): 2.077902
• Log P: 2.0779033
• 摩尔折射率: 103.7852 cm^3
• 极化性: 40.641098 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.42
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5