N-methyl-5-[(1-propyl-1H-imidazol-2-yl)methyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 389691
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1n(ccn1)CCC)C(=O)NC
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1)c([nH]n2)C(=O)NC
• InChI: InChI=1S/C15H22N6O/c1-3-6-21-8-5-17-13(21)10-20-7-4-12-11(9-20)14(19-18-12)15(22)16-2/h5,8H,3-4,6-7,9-10H2,1-2H3,(H,16,22)(H,18,19)
• InChIKey: ANSAPCACNBIPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(1-propyl-1H-imidazol-2-yl)methyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-[(1-propylimidazol-2-yl)methyl]-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-methyl-5-[(1-propyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.396105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55244434
• LogD (pH = 7.4): 0.039289996
• Log P: 0.065031946
• 摩尔折射率: 85.9362 cm^3
• 极化性: 31.769133 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.11
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5