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

• ChemBase编号: 792462
• 分子式: C26H36N6O2
• 平均质量: 464.60304
• 单一同位素质量: 464.28997442
• SMILES: c1(c2c(n(n1)CCOC)CCN(C2)Cc1c([nH]c2c1cccc2)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1c(C)[nH]c2c1cccc2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C26H36N6O2/c1-19-21(20-7-4-5-8-23(20)27-19)17-30-12-9-24-22(18-30)25(28-32(24)15-16-34-3)26(33)31-11-6-10-29(2)13-14-31/h4-5,7-8,27H,6,9-18H2,1-3H3
• InChIKey: JKFJDCQAMVRNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methoxyethyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-methyl-1H-indole
• IUPAC传统名: 3-{[1-(2-methoxyethyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-methyl-1H-indole
• 别名: 1-(2-methoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-5-[(2-methyl-1H-indol-3-yl)methyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7303307
• LogD (pH = 7.4): 0.66972643
• Log P: 1.6404338
• 摩尔折射率: 148.1092 cm^3
• 极化性: 52.60074 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.44
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5