N-(1-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 794448
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCn2nc(cc2C)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCn1nc(cc1C)C)C
• InChI: InChI=1S/C21H32N6O2/c1-15(2)13-20(28)23-19-5-9-22-27(19)18-6-10-25(11-7-18)21(29)8-12-26-17(4)14-16(3)24-26/h5,9,14-15,18H,6-8,10-13H2,1-4H3,(H,23,28)
• InChIKey: RQVJCOPOPXUWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC传统名: N-(2-{1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• 别名: N-(1-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0812049
• LogD (pH = 7.4): 1.084271
• Log P: 1.0843104
• 摩尔折射率: 135.4194 cm^3
• 极化性: 42.70163 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -6.26
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6