4-{1-benzyl-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase编号: 358041
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1c(nn(c1)C)C)C(=O)N1CCOCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H30N6O2/c1-18-20(15-27(2)25-18)16-28-9-8-22-21(17-28)23(24(31)29-10-12-32-13-11-29)26-30(22)14-19-6-4-3-5-7-19/h3-7,15H,8-14,16-17H2,1-2H3
• InChIKey: JTAYCZFIMSUYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-benzyl-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-benzyl-5-[(1,3-dimethylpyrazol-4-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• 别名: 1-benzyl-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3229022
• LogD (pH = 7.4): 1.4682688
• Log P: 1.5472096
• 摩尔折射率: 147.096 cm^3
• 极化性: 46.6724 Å^3
• 极化表面积: 68.42 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: 7
• 质子供体: 0
• Log P: 1.16
• LOG S: -3.24
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 5