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

• ChemBase编号: 590684
• 分子式: C24H32N6O
• 平均质量: 420.55048
• 单一同位素质量: 420.26375967
• SMILES: c1(n(ncc1)C1CCN(Cc2c(nn(c2)C)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cn(nc1C)C)CCCc1ccccc1
• InChI: InChI=1S/C24H32N6O/c1-19-21(17-28(2)27-19)18-29-15-12-22(13-16-29)30-23(11-14-25-30)26-24(31)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,11,14,17,22H,6,9-10,12-13,15-16,18H2,1-2H3,(H,26,31)
• InChIKey: PABIAUACTIVGRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16179384
• LogD (pH = 7.4): 1.9355955
• Log P: 2.7620938
• 摩尔折射率: 146.5602 cm^3
• 极化性: 46.98337 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -6.15
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 8