1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 636840
• 分子式: C19H24ClN7O
• 平均质量: 401.89316
• 单一同位素质量: 401.1730861
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1Cc2c([nH]c3c2cc(cc3)Cl)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C19H24ClN7O/c1-12(2)25(3)10-18-22-23-24-27(18)11-19(28)26-7-6-17-15(9-26)14-8-13(20)4-5-16(14)21-17/h4-5,8,12,21H,6-7,9-11H2,1-3H3
• InChIKey: ULEFPDNDFLSFKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: ({1-[2-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-1H-tetrazol-5-yl}methyl)isopropyl(methyl)amine

理论计算性质

JChem

• Acid pKa: 15.399383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36252707
• LogD (pH = 7.4): 1.3641641
• Log P: 1.4175187
• 摩尔折射率: 122.0733 cm^3
• 极化性: 42.475155 Å^3
• 极化表面积: 82.94 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: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.23
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4