1-methyl-6-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 859376
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1Cc2n(c(cc2CC1)C(=O)N)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C18H20N6O2/c1-22-6-3-4-14(22)12-9-13(21-20-12)18(26)24-7-5-11-8-15(17(19)25)23(2)16(11)10-24/h3-4,6,8-9H,5,7,10H2,1-2H3,(H2,19,25)(H,20,21)
• InChIKey: FPRZYLWBOKCTBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 1-methyl-6-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 1-methyl-6-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.341571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5105528
• LogD (pH = 7.4): 0.50580585
• Log P: 0.5106247
• 摩尔折射率: 99.203 cm^3
• 极化性: 37.08792 Å^3
• 极化表面积: 101.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.66
• 极化表面积: 101.94 Å^2
• 可自由旋转的化学键: 3