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

• ChemBase编号: 500873
• 分子式: C23H24FN5O2S
• 平均质量: 453.5323632
• 单一同位素质量: 453.16347425
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C(=O)c1c(F)cccc1)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1F)CC1CC1)Cc1cscn1
• InChI: InChI=1S/C23H24FN5O2S/c1-27(11-16-13-32-14-25-16)23(31)21-18-12-28(22(30)17-4-2-3-5-19(17)24)9-8-20(18)29(26-21)10-15-6-7-15/h2-5,13-15H,6-12H2,1H3
• InChIKey: CZPFZCLFKYSKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(2-fluorobenzoyl)-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-fluorobenzoyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(2-fluorobenzoyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2264752
• LogD (pH = 7.4): 2.2266176
• Log P: 2.2266192
• 摩尔折射率: 131.7003 cm^3
• 极化性: 44.564262 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -4.88
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6