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

• ChemBase编号: 426444
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC(=O)N(C)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCC(=O)N(C)C)C
• InChI: InChI=1S/C19H31N5O3/c1-14(2)13-17(25)21-16-7-10-20-24(16)15-8-11-23(12-9-15)19(27)6-5-18(26)22(3)4/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3,(H,21,25)
• InChIKey: YGIXWVOKQXCDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{4-[5-(3-methylbutanamido)-1H-pyrazol-1-yl]piperidin-1-yl}-4-oxobutanamide
• IUPAC传统名: N,N-dimethyl-4-{4-[5-(3-methylbutanamido)pyrazol-1-yl]piperidin-1-yl}-4-oxobutanamide
• 别名: N,N-dimethyl-4-(4-{5-[(3-methylbutanoyl)amino]-1H-pyrazol-1-yl}-1-piperidinyl)-4-oxobutanamide

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): -0.12087116
• LogD (pH = 7.4): -0.120797664
• Log P: -0.12079641
• 摩尔折射率: 115.0854 cm^3
• 极化性: 39.52934 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.95
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6