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

• ChemBase编号: 864076
• 分子式: C21H31N5OS
• 平均质量: 401.56874
• 单一同位素质量: 401.22493164
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1sccc1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cccs1)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H31N5OS/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: SRGMVTLKLVKKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(4-methylpiperazine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-methyl-3-(4-methylpiperazine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-N-(2-thienylmethyl)-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): -1.9491466
• LogD (pH = 7.4): 0.7350378
• Log P: 2.4646065
• 摩尔折射率: 126.6724 cm^3
• 极化性: 43.52569 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.59
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4