5-(2-acetylbenzoyl)-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: 716232
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C(=O)c1c(C(=O)C)cccc1)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1C(=O)C)CC1CC1)Cc1cscn1
• InChI: InChI=1S/C25H27N5O3S/c1-16(31)19-5-3-4-6-20(19)24(32)29-10-9-22-21(13-29)23(27-30(22)11-17-7-8-17)25(33)28(2)12-18-14-34-15-26-18/h3-6,14-15,17H,7-13H2,1-2H3
• InChIKey: URUKVIURVZYOMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-acetylbenzoyl)-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-(2-acetylbenzoyl)-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2-acetylbenzoyl)-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

• Acid pKa: 15.478676
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6414207
• LogD (pH = 7.4): 1.641563
• Log P: 1.641565
• 摩尔折射率: 141.8867 cm^3
• 极化性: 48.596317 Å^3
• 极化表面积: 88.4 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: 1.39
• LOG S: -4.34
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 7