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

• ChemBase编号: 483756
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1occc1)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1ccco1)CCc1ccccc1
• InChI: InChI=1S/C25H29N5O3/c31-23-10-13-29(15-11-26-23)25(32)24-21-18-28(17-20-7-4-16-33-20)12-9-22(21)30(27-24)14-8-19-5-2-1-3-6-19/h1-7,16H,8-15,17-18H2,(H,26,31)
• InChIKey: GHFVHUZQFARYAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[5-(2-furylmethyl)-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: 13.981469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34208235
• LogD (pH = 7.4): 1.4452246
• Log P: 1.5155922
• 摩尔折射率: 137.2064 cm^3
• 极化性: 47.339455 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: 1.76
• LOG S: -2.81
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 6