1-({1-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]cyclopropyl}methyl)-1H-imidazole

• ChemBase编号: 842166
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)C(C)C)(CC1)Cn1cncc1
• Canonical SMILES: CC(C1c2[nH]c3c(c2CCN1C(=O)C1(CC1)Cn1cncc1)cccc3)C
• InChI: InChI=1S/C22H26N4O/c1-15(2)20-19-17(16-5-3-4-6-18(16)24-19)7-11-26(20)21(27)22(8-9-22)13-25-12-10-23-14-25/h3-6,10,12,14-15,20,24H,7-9,11,13H2,1-2H3
• InChIKey: KQNVTLRQHBLWRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]cyclopropyl}methyl)-1H-imidazole
• IUPAC传统名: 1-[(1-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}cyclopropyl)methyl]imidazole
• 别名: 2-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]carbonyl}-1-isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.285019
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6243792
• LogD (pH = 7.4): 3.0886858
• Log P: 3.156327
• 摩尔折射率: 105.883 cm^3
• 极化性: 41.95954 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.23
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4