2-methyl-3-{[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-indole

• ChemBase编号: 534968
• 分子式: C27H30N6O
• 平均质量: 454.5667
• 单一同位素质量: 454.24810961
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C2)Cc1c([nH]c2c1cccc2)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1c(C)[nH]c2c1cccc2)Cc1ccncc1)N1CCCC1
• InChI: InChI=1S/C27H30N6O/c1-19-22(21-6-2-3-7-24(21)29-19)17-31-15-10-25-23(18-31)26(27(34)32-13-4-5-14-32)30-33(25)16-20-8-11-28-12-9-20/h2-3,6-9,11-12,29H,4-5,10,13-18H2,1H3
• InChIKey: XFQAEQPRCVXFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-indole
• IUPAC传统名: 2-methyl-3-{[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-indole
• 别名: 5-[(2-methyl-1H-indol-3-yl)methyl]-1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 16.183462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.264916
• LogD (pH = 7.4): 2.1550386
• Log P: 2.692928
• 摩尔折射率: 146.1469 cm^3
• 极化性: 51.718307 Å^3
• 极化表面积: 70.05 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.37
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5