N-[2-(morpholin-4-ylmethyl)phenyl]-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 485818
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12c(n[nH]c1CCN(C(=O)Nc1c(CN3CCOCC3)cccc1)C2)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c1-15(2)20-17-14-26(8-7-19(17)23-24-20)21(27)22-18-6-4-3-5-16(18)13-25-9-11-28-12-10-25/h3-6,15H,7-14H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: HKJMURPIJDKJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-ylmethyl)phenyl]-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-[2-(morpholin-4-ylmethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: 3-isopropyl-N-[2-(morpholin-4-ylmethyl)phenyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.914026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3918585
• LogD (pH = 7.4): 2.1549785
• Log P: 2.1823967
• 摩尔折射率: 112.3987 cm^3
• 极化性: 41.834686 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -3.01
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4