2-[4-(methylsulfanyl)phenyl]-1-[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 411512
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)Cc1ccc(SC)cc1)C(=O)N1CCOCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H29N5O3S/c1-35-21-7-5-19(6-8-21)16-24(32)30-11-9-23-22(18-30)25(26(33)29-12-14-34-15-13-29)28-31(23)17-20-4-2-3-10-27-20/h2-8,10H,9,11-18H2,1H3
• InChIKey: QDLDRIUWAYQSGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-1-[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-[4-(methylsulfanyl)phenyl]-1-[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-{[4-(methylthio)phenyl]acetyl}-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.762884
• LogD (pH = 7.4): 1.816032
• Log P: 1.816757
• 摩尔折射率: 148.0614 cm^3
• 极化性: 51.937565 Å^3
• 极化表面积: 80.56 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: 0
• Log P: 2.24
• LOG S: -4.37
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5