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

• ChemBase编号: 522260
• 分子式: C26H29N7O3
• 平均质量: 487.55356
• 单一同位素质量: 487.23318782
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)C(=O)Cn1nc2c(n1)cccc2)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)Cn1nc2c(n1)cccc2)C(=O)N(C)C
• InChI: InChI=1S/C26H29N7O3/c1-30(2)26(35)25-20-16-31(24(34)17-33-27-21-6-4-5-7-22(21)28-33)14-13-23(20)32(29-25)15-12-18-8-10-19(36-3)11-9-18/h4-11H,12-17H2,1-3H3
• InChIKey: VSXYEXBSUSGMCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.027802
• LogD (pH = 7.4): 2.0278032
• Log P: 2.0278032
• 摩尔折射率: 158.4405 cm^3
• 极化性: 52.018402 Å^3
• 极化表面积: 98.38 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: 8
• 质子供体: 0
• Log P: 1.52
• LOG S: -4.65
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 6