4-({1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1-ethyl-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 345967
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: c1(c(n(nc1C)CC)C)CN1C(c2c(c3c([nH]2)cccc3)CC1)C(C)(C)C
• Canonical SMILES: CCn1nc(c(c1C)CN1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1)C
• InChI: InChI=1S/C23H32N4/c1-7-27-16(3)19(15(2)25-27)14-26-13-12-18-17-10-8-9-11-20(17)24-21(18)22(26)23(4,5)6/h8-11,22,24H,7,12-14H2,1-6H3
• InChIKey: COIXADGTSRVNFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1-ethyl-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-({1-tert-butyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1-ethyl-3,5-dimethylpyrazole
• 别名: 1-tert-butyl-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.363392
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.748926
• LogD (pH = 7.4): 4.2647038
• Log P: 4.495438
• 摩尔折射率: 124.6926 cm^3
• 极化性: 44.579124 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.95
• LOG S: -4.92
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3