N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 722631
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)N1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C19H30N6O2/c1-5-9-25-14(3)16(13(2)22-25)21-19(27)24-10-6-15(7-11-24)17(26)18-20-8-12-23(18)4/h8,12,15,17,26H,5-7,9-11H2,1-4H3,(H,21,27)
• InChIKey: IYNICLWXCRLBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3,5-dimethyl-1-propylpyrazol-4-yl)-4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
• 别名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.305668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49277166
• LogD (pH = 7.4): 0.84825796
• Log P: 0.8563469
• 摩尔折射率: 117.387 cm^3
• 极化性: 39.418716 Å^3
• 极化表面积: 88.21 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: 1.05
• LOG S: -2.83
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 5