3-methyl-N-(1-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 823543
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(n2c(NC(=O)CC(C)C)ccn2)CC1
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C21H32N6O2/c1-14(2)12-20(28)23-19-6-9-22-27(19)16-7-10-26(11-8-16)21(29)18-13-17(15(3)4)24-25(18)5/h6,9,13-16H,7-8,10-12H2,1-5H3,(H,23,28)
• InChIKey: FGIULZQUXJGNQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(1-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide
• IUPAC传统名: N-{2-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• 别名: N-(1-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

理论计算性质

JChem

• Log P: 1.9908593
• 摩尔折射率: 135.8208 cm^3
• 极化性: 42.49452 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.5198145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9907105
• LogD (pH = 7.4): 1.990857

Provided by Chembridge

• Log P: 1.44
• LOG S: -7.0
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1