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

• ChemBase编号: 485986
• 分子式: C24H26N6OS2
• 平均质量: 478.63284
• 单一同位素质量: 478.16095148
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)Cc1nc2c(s1)cccc2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1nc2c(s1)cccc2)CC1CC1)Cc1cscn1
• InChI: InChI=1S/C24H26N6OS2/c1-28(11-17-14-32-15-25-17)24(31)23-18-12-29(9-8-20(18)30(27-23)10-16-6-7-16)13-22-26-19-4-2-3-5-21(19)33-22/h2-5,14-16H,6-13H2,1H3
• InChIKey: QOKGILKAXRQXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclopropylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2157161
• LogD (pH = 7.4): 2.91775
• Log P: 2.9407141
• 摩尔折射率: 141.5525 cm^3
• 极化性: 50.563393 Å^3
• 极化表面积: 67.15 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: 2.57
• LOG S: -4.22
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7