3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 785353
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C(=O)CCn1nc(cc1C)C)C(=O)N1CCOCC1
• Canonical SMILES: Cc1cc(n(n1)CCC(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C27H34N6O3/c1-20-18-21(2)32(28-20)13-10-25(34)31-11-9-24-23(19-31)26(27(35)30-14-16-36-17-15-30)29-33(24)12-8-22-6-4-3-5-7-22/h3-7,18H,8-17,19H2,1-2H3
• InChIKey: VBKZWSMEANJZLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-1-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-(4-morpholinylcarbonyl)-1-(2-phenylethyl)-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): 1.4464093
• LogD (pH = 7.4): 1.4494026
• Log P: 1.4494408
• 摩尔折射率: 160.8576 cm^3
• 极化性: 51.901287 Å^3
• 极化表面积: 85.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.08
• LOG S: -5.47
• 极化表面积: 85.49 Å^2
• 可自由旋转的化学键: 7