ethyl 4-[1-(cyclopropylmethyl)-3-[(1,3-thiazol-2-ylmethyl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate

• ChemBase编号: 355436
• 分子式: C23H32N6O3S
• 平均质量: 472.60358
• 单一同位素质量: 472.22565991
• SMILES: c12c(nn(c1CCN(C2)C1CCN(C(=O)OCC)CC1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1
• InChI: InChI=1S/C23H32N6O3S/c1-2-32-23(31)27-9-5-17(6-10-27)28-11-7-19-18(15-28)21(26-29(19)14-16-3-4-16)22(30)25-13-20-24-8-12-33-20/h8,12,16-17H,2-7,9-11,13-15H2,1H3,(H,25,30)
• InChIKey: IQHGDEUSKJHFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(cyclopropylmethyl)-3-[(1,3-thiazol-2-ylmethyl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(cyclopropylmethyl)-3-[(1,3-thiazol-2-ylmethyl)carbamoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate
• 别名: ethyl 4-(1-(cyclopropylmethyl)-3-{[(1,3-thiazol-2-ylmethyl)amino]carbonyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.815345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0070058
• LogD (pH = 7.4): 0.6371913
• Log P: 1.0006666
• 摩尔折射率: 137.5892 cm^3
• 极化性: 47.972946 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.47
• LOG S: -6.23
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6