1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 587350
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1Cc2c([nH]c3c2cc(cc3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C20H25N7O2/c1-29-14-4-5-17-15(10-14)16-11-26(9-6-18(16)21-17)20(28)13-27-19(22-23-24-27)12-25-7-2-3-8-25/h4-5,10,21H,2-3,6-9,11-13H2,1H3
• InChIKey: GFQHFENUQKUNLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-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-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 8-methoxy-2-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.842872
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60785747
• LogD (pH = 7.4): 0.25210896
• Log P: 0.28821722
• 摩尔折射率: 122.1053 cm^3
• 极化性: 42.39506 Å^3
• 极化表面积: 92.17 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: 7
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.44
• 极化表面积: 92.17 Å^2
• 可自由旋转的化学键: 4