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

• ChemBase编号: 501497
• 分子式: C25H32N6O2S
• 平均质量: 480.62558
• 单一同位素质量: 480.23074529
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)CC(=O)N(CC)CC)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(Cc1cscn1)C)CC
• InChI: InChI=1S/C25H32N6O2S/c1-4-30(5-2)23(32)16-29-12-11-22-21(15-29)24(25(33)28(3)14-20-17-34-18-26-20)27-31(22)13-19-9-7-6-8-10-19/h6-10,17-18H,4-5,11-16H2,1-3H3
• InChIKey: NVCXCVXCARBKEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[(diethylcarbamoyl)methyl]-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-benzyl-5-[(diethylcarbamoyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-[2-(diethylamino)-2-oxoethyl]-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): 1.075849
• LogD (pH = 7.4): 1.7571598
• Log P: 1.7787532
• 摩尔折射率: 146.4102 cm^3
• 极化性: 50.89714 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.57
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7