N-methyl-5-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 599119
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1Cc2c([nH]nc2CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H21N5O2S/c1-8(2)15-18-9(3)13(24-15)16(23)21-6-5-11-10(7-21)12(20-19-11)14(22)17-4/h8H,5-7H2,1-4H3,(H,17,22)(H,19,20)
• InChIKey: GMGVDBDQTRCODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.653483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65275586
• LogD (pH = 7.4): 0.6301297
• Log P: 0.65311396
• 摩尔折射率: 93.0403 cm^3
• 极化性: 34.13196 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.23
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3