1-[5-(6-methylpyridine-3-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 515358
• 分子式: C27H30N6O3
• 平均质量: 486.5655
• 单一同位素质量: 486.23793885
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C(=O)c1cnc(cc1)C)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(nc1)C)CCc1ccccc1
• InChI: InChI=1S/C27H30N6O3/c1-19-7-8-21(17-29-19)26(35)32-13-10-23-22(18-32)25(27(36)31-14-11-24(34)28-12-16-31)30-33(23)15-9-20-5-3-2-4-6-20/h2-8,17H,9-16,18H2,1H3,(H,28,34)
• InChIKey: RUEHKTFIEFLBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(6-methylpyridine-3-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[5-(6-methylpyridine-3-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[5-[(6-methyl-3-pyridinyl)carbonyl]-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.848719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6970515
• LogD (pH = 7.4): 0.72526604
• Log P: 0.7256389
• 摩尔折射率: 147.5792 cm^3
• 极化性: 50.89849 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.67
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5