4-{5-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase编号: 853391
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)Cc1ccc(cc1)OC)C(=O)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1)CN1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H29N5O3/c1-32-21-7-5-19(6-8-21)16-28-11-9-23-22(18-28)24(25(31)29-12-14-33-15-13-29)27-30(23)17-20-4-2-3-10-26-20/h2-8,10H,9,11-18H2,1H3
• InChIKey: MTRZBGOSASDKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{5-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• 别名: 5-(4-methoxybenzyl)-3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3063025
• LogD (pH = 7.4): 1.5901403
• Log P: 1.6941075
• 摩尔折射率: 137.3852 cm^3
• 极化性: 47.9615 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.59
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5