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

• ChemBase编号: 827004
• 分子式: C21H30N6O3S
• 平均质量: 446.5663
• 单一同位素质量: 446.21000985
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)C(C)C)C2)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1csc(n1)C(C)C)C)NCCN1CCOCC1
• InChI: InChI=1S/C21H30N6O3S/c1-14(2)20-23-16(13-31-20)21(29)27-6-4-17-15(12-27)18(24-25(17)3)19(28)22-5-7-26-8-10-30-11-9-26/h13-14H,4-12H2,1-3H3,(H,22,28)
• InChIKey: NEOFSQATCQWSNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987256
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34507126
• LogD (pH = 7.4): 0.8153419
• Log P: 0.8263003
• 摩尔折射率: 130.9185 cm^3
• 极化性: 44.827984 Å^3
• 极化表面积: 92.59 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: 7
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.57
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5