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

• ChemBase编号: 437353
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C1Cc2c(C1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C1Cc2c(C1)cccc2)Cc1ccccn1)N1CCOCC1
• InChI: InChI=1S/C26H29N5O2/c32-26(29-11-13-33-14-12-29)25-23-18-30(22-15-19-5-1-2-6-20(19)16-22)10-8-24(23)31(28-25)17-21-7-3-4-9-27-21/h1-7,9,22H,8,10-18H2
• InChIKey: HTPXRFQTLCCYDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,3-dihydro-1H-inden-2-yl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(2,3-dihydro-1H-inden-2-yl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-(2,3-dihydro-1H-inden-2-yl)-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): -0.43449977
• LogD (pH = 7.4): 1.3797594
• Log P: 2.2400956
• 摩尔折射率: 138.6568 cm^3
• 极化性: 48.23889 Å^3
• 极化表面积: 63.49 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: 1.3
• LOG S: -4.03
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4