1-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 356000
• 分子式: C22H29N7O
• 平均质量: 407.51196
• 单一同位素质量: 407.24335858
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)Cn1c(nnn1)CN1CCCC1)C2C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1C(C)C)[nH]c1c2cccc1)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C22H29N7O/c1-15(2)22-21-17(16-7-3-4-8-18(16)23-21)9-12-28(22)20(30)14-29-19(24-25-26-29)13-27-10-5-6-11-27/h3-4,7-8,15,22-23H,5-6,9-14H2,1-2H3
• InChIKey: TXYFIXOXJHNBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-isopropyl-2-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.285005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0825857
• LogD (pH = 7.4): 1.942552
• Log P: 1.9786602
• 摩尔折射率: 128.9461 cm^3
• 极化性: 45.3975 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: 2.43
• LOG S: -3.31
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4