4-[1-(pyridin-2-ylmethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 505906
• 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(C(=O)c1c3c(sc1)CCCC3)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1csc2c1CCCC2)Cc1ccccn1)N1CCOCC1
• InChI: InChI=1S/C26H29N5O3S/c32-25(21-17-35-23-7-2-1-6-19(21)23)30-10-8-22-20(16-30)24(26(33)29-11-13-34-14-12-29)28-31(22)15-18-5-3-4-9-27-18/h3-5,9,17H,1-2,6-8,10-16H2
• InChIKey: SPTZNLLNTWETRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pyridin-2-ylmethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(pyridin-2-ylmethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-5-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-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): 2.519637
• LogD (pH = 7.4): 2.5727851
• Log P: 2.57351
• 摩尔折射率: 145.7772 cm^3
• 极化性: 50.176514 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -5.17
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4