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

• ChemBase编号: 676051
• 分子式: C17H19ClN4
• 平均质量: 314.81256
• 单一同位素质量: 314.12982431
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1c(n(nc1)C)C
• Canonical SMILES: Cn1ncc(c1C)CN1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C17H19ClN4/c1-11-12(8-19-21(11)2)9-22-7-6-16-14(10-22)13-4-3-5-15(18)17(13)20-16/h3-5,8,20H,6-7,9-10H2,1-2H3
• InChIKey: YBIKAUDYXULHRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.822208
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8634398
• LogD (pH = 7.4): 2.6695058
• Log P: 2.700532
• 摩尔折射率: 102.4552 cm^3
• 极化性: 35.421524 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.0
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 2