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

• ChemBase编号: 402395
• 分子式: C24H28N6O2S
• 平均质量: 464.58312
• 单一同位素质量: 464.19944517
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1nccs1)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1nccs1)CCc1ccccc1
• InChI: InChI=1S/C24H28N6O2S/c31-21-8-12-29(14-9-25-21)24(32)23-19-16-28(17-22-26-10-15-33-22)11-7-20(19)30(27-23)13-6-18-4-2-1-3-5-18/h1-5,10,15H,6-9,11-14,16-17H2,(H,25,31)
• InChIKey: XDYVFWBSYBZCRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)-5-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[1-(2-phenylethyl)-5-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[1-(2-phenylethyl)-5-(1,3-thiazol-2-ylmethyl)-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: 13.950065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83875835
• LogD (pH = 7.4): 1.1806217
• Log P: 1.1873047
• 摩尔折射率: 139.3509 cm^3
• 极化性: 48.267464 Å^3
• 极化表面积: 83.36 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: 1.16
• LOG S: -3.04
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6