1-{4-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 824982
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C20H23N5O2/c1-15(26)23-8-4-9-24(12-11-23)20(27)18-13-17(21-22-18)14-25-10-7-16-5-2-3-6-19(16)25/h2-3,5-7,10,13H,4,8-9,11-12,14H2,1H3,(H,21,22)
• InChIKey: HLVONEABUGALGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-(indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-({3-[(4-acetyl-1,4-diazepan-1-yl)carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 9.56822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.062119
• LogD (pH = 7.4): 1.0592923
• Log P: 1.0621585
• 摩尔折射率: 103.9052 cm^3
• 极化性: 39.902256 Å^3
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -3.44
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3