N-{1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase编号: 388759
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(n2c(NC(=O)CCCc3ccccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cc(nn1C)C)CCCc1ccccc1
• InChI: InChI=1S/C24H30N6O2/c1-18-17-21(28(2)27-18)24(32)29-15-12-20(13-16-29)30-22(11-14-25-30)26-23(31)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11,14,17,20H,6,9-10,12-13,15-16H2,1-2H3,(H,26,31)
• InChIKey: QFBGKPFWHMSYMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0384955
• LogD (pH = 7.4): 2.038688
• Log P: 2.0386906
• 摩尔折射率: 146.7668 cm^3
• 极化性: 46.548885 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: 1.53
• LOG S: -7.55
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7