N-(1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase编号: 567340
• 分子式: C24H32N6O
• 平均质量: 420.55048
• 单一同位素质量: 420.26375967
• SMILES: c1(n(ncc1)C1CCN(Cc2n(ccn2)CC)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C24H32N6O/c1-2-29-18-15-25-23(29)19-28-16-12-21(13-17-28)30-22(11-14-26-30)27-24(31)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,11,14-15,18,21H,2,6,9-10,12-13,16-17,19H2,1H3,(H,27,31)
• InChIKey: SPPQKWPMXVNGEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2789551
• LogD (pH = 7.4): 2.5781217
• Log P: 2.738044
• 摩尔折射率: 134.9924 cm^3
• 极化性: 47.07135 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -6.0
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 8