1-methyl-6-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 482374
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)c1cc(Cn3nccc3)ccc1)C2)C
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C20H21N5O2/c1-23-17(19(21)26)11-15-6-9-24(13-18(15)23)20(27)16-5-2-4-14(10-16)12-25-8-3-7-22-25/h2-5,7-8,10-11H,6,9,12-13H2,1H3,(H2,21,26)
• InChIKey: GYIXRBJCQMOGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 1-methyl-6-[3-(pyrazol-1-ylmethyl)benzoyl]-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 1-methyl-6-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.119247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1820122
• LogD (pH = 7.4): 1.1821343
• Log P: 1.1821357
• 摩尔折射率: 114.8569 cm^3
• 极化性: 38.026283 Å^3
• 极化表面积: 86.15 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: 3
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.26
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 4