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

• ChemBase编号: 513393
• 分子式: C21H27N7O3
• 平均质量: 425.48418
• 单一同位素质量: 425.21753776
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCn1c(nnn1)CN1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H27N7O3/c1-30-15-2-3-18-16(12-15)17-13-27(6-4-19(17)22-18)21(29)5-7-28-20(23-24-25-28)14-26-8-10-31-11-9-26/h2-3,12,22H,4-11,13-14H2,1H3
• InChIKey: ANPFOVAQBABHHX-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}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC传统名: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• 别名: 8-methoxy-2-{3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanoyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.842883
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.15071073
• LogD (pH = 7.4): -0.09975781
• Log P: -0.099067956
• 摩尔折射率: 128.3382 cm^3
• 极化性: 44.9406 Å^3
• 极化表面积: 101.4 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.17
• 极化表面积: 101.4 Å^2
• 可自由旋转的化学键: 5