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

• ChemBase编号: 673592
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C(=O)c1c(cc([nH]1)C)C)C2)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]c(cc1C)C)CCc1ccccc1
• InChI: InChI=1S/C27H32N6O3/c1-18-16-19(2)29-24(18)26(35)32-12-9-22-21(17-32)25(27(36)31-13-10-23(34)28-11-15-31)30-33(22)14-8-20-6-4-3-5-7-20/h3-7,16,29H,8-15,17H2,1-2H3,(H,28,34)
• InChIKey: AMRNIZZBSZMORN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3,5-dimethyl-1H-pyrrole-2-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-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[5-[(3,5-dimethyl-1H-pyrrol-2-yl)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: 13.91636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5248084
• LogD (pH = 7.4): 1.524809
• Log P: 1.5248091
• 摩尔折射率: 149.9718 cm^3
• 极化性: 51.271423 Å^3
• 极化表面积: 103.33 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: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -5.65
• 极化表面积: 103.33 Å^2
• 可自由旋转的化学键: 5