5-(1H-indol-1-ylmethyl)-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 391058
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H21N5O2/c25-18-15(6-3-4-9-20-18)21-19(26)16-11-14(22-23-16)12-24-10-8-13-5-1-2-7-17(13)24/h1-2,5,7-8,10-11,15H,3-4,6,9,12H2,(H,20,25)(H,21,26)(H,22,23)/t15-/m0/s1
• InChIKey: DPAWFBWSNFETOW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-[(3S)-2-oxo-3-azepanyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.638981
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6612371
• LogD (pH = 7.4): 1.6378059
• Log P: 1.661548
• 摩尔折射率: 98.5126 cm^3
• 极化性: 38.061325 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.27
• LOG S: -4.08
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 4