1-ethyl-N-(furan-2-ylmethyl)-N-methyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 323346
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1occc1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1ccco1)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H31N5O2/c1-4-26-19-8-7-16(24(3)15-17-6-5-13-28-17)14-18(19)20(22-26)21(27)25-11-9-23(2)10-12-25/h5-6,13,16H,4,7-12,14-15H2,1-3H3
• InChIKey: CMQUIEZIMNMKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(2-furylmethyl)-N-methyl-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: 0
• LogD (pH = 5.5): -2.46838
• LogD (pH = 7.4): 0.38854626
• Log P: 1.6119719
• 摩尔折射率: 122.1734 cm^3
• 极化性: 41.74035 Å^3
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.84
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 4