N-cyclopropyl-2-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 524524
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(cc(c2c1cccc2)CN1Cc2n(cnc2)CC1)CC(=O)NC1CC1
• Canonical SMILES: O=C(Cn1cc(c2c1cccc2)CN1CCn2c(C1)cnc2)NC1CC1
• InChI: InChI=1S/C20H23N5O/c26-20(22-16-5-6-16)13-25-11-15(18-3-1-2-4-19(18)25)10-23-7-8-24-14-21-9-17(24)12-23/h1-4,9,11,14,16H,5-8,10,12-13H2,(H,22,26)
• InChIKey: WXZKWMXSQJRPHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1H-indol-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(3-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}indol-1-yl)acetamide
• 别名: N-cyclopropyl-2-[3-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylmethyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.375822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7165692
• LogD (pH = 7.4): 0.97867244
• Log P: 1.1755173
• 摩尔折射率: 100.9712 cm^3
• 极化性: 39.709713 Å^3
• 极化表面积: 55.09 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: 3
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.2
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 5