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}-1H-indole

• ChemBase编号: 611088
• 分子式: C25H34N6O2
• 平均质量: 450.57646
• 单一同位素质量: 450.27432436
• SMILES: c1(c2c(n(n1)CCOC)CCN(C2)Cc1c[nH]c2c1cccc2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1c[nH]c2c1cccc2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C25H34N6O2/c1-28-9-5-10-30(13-12-28)25(32)24-21-18-29(11-8-23(21)31(27-24)14-15-33-2)17-19-16-26-22-7-4-3-6-20(19)22/h3-4,6-7,16,26H,5,8-15,17-18H2,1-2H3
• InChIKey: ONESKEZJIWOPGD-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}-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}-1H-indole
• 别名: 5-(1H-indol-3-ylmethyl)-1-(2-methoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 15.972975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7127442
• LogD (pH = 7.4): 0.6166054
• Log P: 1.4408724
• 摩尔折射率: 142.9595 cm^3
• 极化性: 50.837585 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: 1.2
• LOG S: -3.17
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5