N-methyl-3-(4-methylpiperazine-1-carbonyl)-N-(naphthalen-1-ylmethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 817785
• 分子式: C28H35N5O
• 平均质量: 457.6104
• 单一同位素质量: 457.28416077
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1c2c(ccc1)cccc2)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cccc2c1cccc2)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C28H35N5O/c1-4-14-33-26-13-12-23(31(3)20-22-10-7-9-21-8-5-6-11-24(21)22)19-25(26)27(29-33)28(34)32-17-15-30(2)16-18-32/h4-11,23H,1,12-20H2,2-3H3
• InChIKey: FLXHPAPAOXJQSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methylpiperazine-1-carbonyl)-N-(naphthalen-1-ylmethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-3-(4-methylpiperazine-1-carbonyl)-N-(naphthalen-1-ylmethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-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): -0.6838591
• LogD (pH = 7.4): 1.6211672
• Log P: 3.9156437
• 摩尔折射率: 150.6468 cm^3
• 极化性: 54.097557 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.69
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6