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

• ChemBase编号: 755003
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C1CCCC1)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)C1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C25H33N5O2/c31-23-12-15-28(17-13-26-23)25(32)24-21-18-29(20-8-4-5-9-20)14-11-22(21)30(27-24)16-10-19-6-2-1-3-7-19/h1-3,6-7,20H,4-5,8-18H2,(H,26,31)
• InChIKey: NSIWMHCFCHOKBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-cyclopentyl-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-cyclopentyl-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[5-cyclopentyl-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: 13.982349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36363953
• LogD (pH = 7.4): 1.3983488
• Log P: 2.0855744
• 摩尔折射率: 136.6161 cm^3
• 极化性: 47.50741 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 2.2
• LOG S: -3.53
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5