1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 760481
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1c2c(ncc1)cccc2)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1ccnc2c1cccc2)C(=O)N(C)C
• InChI: InChI=1S/C28H31N5O2/c1-31(2)28(34)27-24-19-32(18-21-12-15-29-25-7-5-4-6-23(21)25)16-14-26(24)33(30-27)17-13-20-8-10-22(35-3)11-9-20/h4-12,15H,13-14,16-19H2,1-3H3
• InChIKey: ARULEPZXYJWCSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(4-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.540601
• LogD (pH = 7.4): 3.1627836
• Log P: 3.4951243
• 摩尔折射率: 149.6661 cm^3
• 极化性: 53.598984 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.83
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6