N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 791127
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H33N5O/c1-3-29-22-9-8-19(25-20-14-17-6-4-5-7-18(17)15-20)16-21(22)23(26-29)24(30)28-12-10-27(2)11-13-28/h4-7,19-20,25H,3,8-16H2,1-2H3
• InChIKey: ZFAFIVOWJHVIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8393745
• LogD (pH = 7.4): 0.11113743
• Log P: 2.556994
• 摩尔折射率: 132.2226 cm^3
• 极化性: 45.82733 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -4.03
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3