methyl 3-[4-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1H-pyrazol-1-yl]propanoate

• ChemBase编号: 849023
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1cn(nc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-26-18(25)6-8-24-11-13(9-21-24)10-23-7-5-17-15(12-23)14-3-2-4-16(20)19(14)22-17/h2-4,9,11,22H,5-8,10,12H2,1H3
• InChIKey: FEXZVGHWVDQPCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1H-pyrazol-1-yl]propanoate
• IUPAC传统名: methyl 3-[4-({6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)pyrazol-1-yl]propanoate
• 别名: methyl 3-{4-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-1H-pyrazol-1-yl}propanoate

理论计算性质

JChem

• Acid pKa: 14.822208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7534231
• LogD (pH = 7.4): 2.345434
• Log P: 2.3618608
• 摩尔折射率: 112.8586 cm^3
• 极化性: 40.02145 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.25
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6