5-{2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 720300
• 分子式: C16H21N7O2S
• 平均质量: 375.44864
• 单一同位素质量: 375.14774395
• SMILES: c1(c2c(n[nH]1)CCN(C2)CCC(=O)Nc1sc(nn1)C1CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CCC(=O)Nc1nnc(s1)C1CC1)CC2
• InChI: InChI=1S/C16H21N7O2S/c1-17-14(25)13-10-8-23(6-4-11(10)19-20-13)7-5-12(24)18-16-22-21-15(26-16)9-2-3-9/h9H,2-8H2,1H3,(H,17,25)(H,19,20)(H,18,22,24)
• InChIKey: BAFRVVPGTKTFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl}-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-{3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl}-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.35843
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3873532
• LogD (pH = 7.4): -0.28200704
• Log P: -0.20568903
• 摩尔折射率: 100.5782 cm^3
• 极化性: 36.157402 Å^3
• 极化表面积: 115.9 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: 6
• 质子供体: 3
• Log P: 0.87
• LOG S: -2.67
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6