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

• ChemBase编号: 652819
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1c2c(ccc1)cccc2)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cccc2c1cccc2)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C27H35N5O/c1-4-32-25-13-12-22(30(3)19-21-10-7-9-20-8-5-6-11-23(20)21)18-24(25)26(28-32)27(33)31-16-14-29(2)15-17-31/h5-11,22H,4,12-19H2,1-3H3
• InChIKey: XSILKFXFJJRXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(4-methylpiperazine-1-carbonyl)-N-(naphthalen-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-methyl-3-(4-methylpiperazine-1-carbonyl)-N-(naphthalen-1-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-N-(1-naphthylmethyl)-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): -1.0595845
• LogD (pH = 7.4): 1.2431787
• Log P: 3.5412018
• 摩尔折射率: 146.2327 cm^3
• 极化性: 52.405396 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: 3.45
• LOG S: -3.49
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4