2-(2-methyl-1,3-thiazol-4-yl)-1-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 686392
• 分子式: C23H26N6O2S
• 平均质量: 450.55654
• 单一同位素质量: 450.1837951
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C2)C(=O)Cc1nc(sc1)C)C(=O)N1CCCC1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H26N6O2S/c1-16-25-18(15-32-16)12-21(30)28-11-6-20-19(14-28)22(23(31)27-9-2-3-10-27)26-29(20)13-17-4-7-24-8-5-17/h4-5,7-8,15H,2-3,6,9-14H2,1H3
• InChIKey: CTYMIPJHQQASRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-[(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.725065
• LogD (pH = 7.4): 0.8962396
• Log P: 0.8990737
• 摩尔折射率: 133.5683 cm^3
• 极化性: 45.932266 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -4.23
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5