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

• ChemBase编号: 755791
• 分子式: C26H29N5O2S
• 平均质量: 475.60576
• 单一同位素质量: 475.20419619
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1nc2c(s1)cccc2)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1nc2c(s1)cccc2)C(=O)N(C)C
• InChI: InChI=1S/C26H29N5O2S/c1-29(2)26(32)25-20-16-30(17-24-27-21-6-4-5-7-23(21)34-24)14-13-22(20)31(28-25)15-12-18-8-10-19(33-3)11-9-18/h4-11H,12-17H2,1-3H3
• InChIKey: VAEVXKNKUJZHDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-benzothiazol-2-ylmethyl)-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-(1,3-benzothiazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1,3-benzothiazol-2-ylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8259013
• LogD (pH = 7.4): 3.5278928
• Log P: 3.550862
• 摩尔折射率: 146.1425 cm^3
• 极化性: 52.266167 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: 3.08
• LOG S: -4.92
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6