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

• ChemBase编号: 423881
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)c1ccccc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C25H27N5O/c1-15-11-18(13-26-25(31)24-20-14-30(3)10-9-21(20)28-29-24)23-19(12-15)16(2)22(27-23)17-7-5-4-6-8-17/h4-8,11-12,27H,9-10,13-14H2,1-3H3,(H,26,31)(H,28,29)
• InChIKey: XWNQQMKTHNMMTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.008099
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1798093
• LogD (pH = 7.4): 3.629017
• Log P: 3.735502
• 摩尔折射率: 125.9839 cm^3
• 极化性: 49.22608 Å^3
• 极化表面积: 76.81 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: 3
• Log P: 3.12
• LOG S: -4.88
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 4