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

• ChemBase编号: 496169
• 分子式: C23H28N6O3S
• 平均质量: 468.57182
• 单一同位素质量: 468.19435979
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)Cc1c(onc1C)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C)Cc1c(C)noc1C
• InChI: InChI=1S/C23H28N6O3S/c1-14-18(15(2)32-26-14)8-21(30)28-7-6-20-19(11-28)22(25-29(20)9-16-4-5-16)23(31)27(3)10-17-12-33-13-24-17/h12-13,16H,4-11H2,1-3H3
• InChIKey: CAMPKMGPOQOWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-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-(dimethyl-1,2-oxazol-4-yl)acetyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(3,5-dimethyl-4-isoxazolyl)acetyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.759368
• LogD (pH = 7.4): 0.75955725
• Log P: 0.7595597
• 摩尔折射率: 136.7185 cm^3
• 极化性: 46.48114 Å^3
• 极化表面积: 97.36 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: 7
• 质子供体: 0
• Log P: 1.85
• LOG S: -4.05
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 7