1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 405535
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C19H26N4O2/c1-4-9-23-13-16(15(3)21-23)18(24)22-10-7-19(25,8-11-22)17-6-5-14(2)12-20-17/h5-6,12-13,25H,4,7-11H2,1-3H3
• InChIKey: IBEFTESLMCMSGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2389756
• LogD (pH = 7.4): 1.3559644
• Log P: 1.3576995
• 摩尔折射率: 108.4361 cm^3
• 极化性: 36.744152 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.23
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4