1-{5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepan-5-one

• ChemBase编号: 538412
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1oc(cc1)C)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1ccc(o1)C)CCc1ccccc1
• InChI: InChI=1S/C26H31N5O3/c1-19-7-8-21(34-19)17-29-13-10-23-22(18-29)25(26(33)30-14-11-24(32)27-12-16-30)28-31(23)15-9-20-5-3-2-4-6-20/h2-8H,9-18H2,1H3,(H,27,32)
• InChIKey: OMKSCIMLXXQACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepan-5-one
• 别名: 1-{[5-[(5-methyl-2-furyl)methyl]-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: 13.99713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40093794
• LogD (pH = 7.4): 1.6187736
• Log P: 1.7151536
• 摩尔折射率: 142.3561 cm^3
• 极化性: 49.102432 Å^3
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.58
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 6