2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 318732
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: n1(nc(c(c1C)CC(=O)NC1CN(Cc2ncccc2)CCC1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C24H29N5O/c1-18-23(19(2)29(27-18)22-11-4-3-5-12-22)15-24(30)26-21-10-8-14-28(17-21)16-20-9-6-7-13-25-20/h3-7,9,11-13,21H,8,10,14-17H2,1-2H3,(H,26,30)
• InChIKey: CDAPBVCLAPDOJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.421621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2494015
• LogD (pH = 7.4): 2.4300241
• Log P: 2.5169592
• 摩尔折射率: 119.3512 cm^3
• 极化性: 46.374367 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6