1-(cyclopropylmethyl)-5-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 356348
• 分子式: C25H31N5O3S
• 平均质量: 481.61034
• 单一同位素质量: 481.21476088
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)Cc1c(cc(cc1)OC)OC)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C25H31N5O3S/c1-28(13-19-15-34-16-26-19)25(31)24-21-14-29(9-8-22(21)30(27-24)11-17-4-5-17)12-18-6-7-20(32-2)10-23(18)33-3/h6-7,10,15-17H,4-5,8-9,11-14H2,1-3H3
• InChIKey: POPMXGXFDUDQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(2,4-dimethoxybenzyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-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): 1.4029578
• LogD (pH = 7.4): 2.3642213
• Log P: 2.4119792
• 摩尔折射率: 144.0812 cm^3
• 极化性: 50.322765 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.39
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7