1,3-dimethyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 724168
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(OCC3(COC3)C)ccc2)n(nc(c1)C)C
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1cc(nn1C)C)Cc1cccc(c1)OCC1(C)COC1
• InChI: InChI=1S/C24H32N4O4/c1-17-11-21(27(3)26-17)23(30)28(20-9-4-5-10-25-22(20)29)13-18-7-6-8-19(12-18)32-16-24(2)14-31-15-24/h6-8,11-12,20H,4-5,9-10,13-16H2,1-3H3,(H,25,29)/t20-/m0/s1
• InChIKey: KEKXILLAJJAAJM-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide
• 别名: 1,3-dimethyl-N-{3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.814347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4966588
• LogD (pH = 7.4): 1.4967743
• Log P: 1.4967759
• 摩尔折射率: 132.2504 cm^3
• 极化性: 46.338436 Å^3
• 极化表面积: 85.69 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: 1.55
• LOG S: -4.71
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7