5-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 373413
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C21H29N5O/c1-15-4-3-10-26(13-15)17-7-5-16(6-8-17)12-22-21(27)20-18-14-25(2)11-9-19(18)23-24-20/h5-8,15H,3-4,9-14H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: UMZVJODNWFYYHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-methyl-N-[4-(3-methylpiperidin-1-yl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.008393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48072365
• LogD (pH = 7.4): 2.2534854
• Log P: 2.3646278
• 摩尔折射率: 110.8435 cm^3
• 极化性: 40.95117 Å^3
• 极化表面积: 64.26 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: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.26
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4