3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 675501
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(c2c(CNC(=O)CCc3c(c(n[nH]3)C)C)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C19H27N5O2/c1-13-14(2)22-23-17(13)7-8-18(26)21-11-15-5-3-9-20-19(15)24-10-4-6-16(25)12-24/h3,5,9,16,25H,4,6-8,10-12H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: ZCDDOBGSGTVNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(4,5-dimethyl-2H-pyrazol-3-yl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.727544
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.48900864
• LogD (pH = 7.4): 1.1470921
• Log P: 1.17013
• 摩尔折射率: 102.7384 cm^3
• 极化性: 38.17865 Å^3
• 极化表面积: 94.14 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: 4
• 质子供体: 3
• Log P: 0.31
• LOG S: -4.24
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 6