N-(1-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 790327
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: n1(nc(cc1C)C)CC(N1CCC(n2c(NC(=O)CC(C)C)ccn2)CC1)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(Cn1nc(cc1C)C)C)C
• InChI: InChI=1S/C21H34N6O/c1-15(2)12-21(28)23-20-6-9-22-27(20)19-7-10-25(11-8-19)18(5)14-26-17(4)13-16(3)24-26/h6,9,13,15,18-19H,7-8,10-12,14H2,1-5H3,(H,23,28)
• InChIKey: LLERWYJSWCRSLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.519824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8628127
• LogD (pH = 7.4): 0.8434498
• Log P: 2.1641245
• 摩尔折射率: 135.4577 cm^3
• 极化性: 42.839924 Å^3
• 极化表面积: 67.98 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: 2.05
• LOG S: -5.66
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6