3-(3-methyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}propanamide

• ChemBase编号: 322694
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: N(C(=O)CCn1nc(cc1)C)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)CCn1ccc(n1)C)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C26H31N5O3/c1-20-12-16-30(29-20)17-13-25(32)31(24-7-3-5-15-28-26(24)33)18-21-8-10-23(11-9-21)34-19-22-6-2-4-14-27-22/h2,4,6,8-12,14,16,24H,3,5,7,13,15,17-19H2,1H3,(H,28,33)/t24-/m0/s1
• InChIKey: ZWDLMLFSRLVLQV-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}propanamide
• IUPAC传统名: 3-(3-methylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}propanamide
• 别名: 3-(3-methyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.7820425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9910457
• LogD (pH = 7.4): 1.9998814
• Log P: 1.9999952
• 摩尔折射率: 139.6526 cm^3
• 极化性: 49.80635 Å^3
• 极化表面积: 89.35 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: 2.61
• LOG S: -3.81
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9