N-cyclopentyl-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 818680
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NC1CCCC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NC1CCCC1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H35N5O/c1-3-10-26-19-9-8-17(22-16-6-4-5-7-16)15-18(19)20(23-26)21(27)25-13-11-24(2)12-14-25/h16-17,22H,3-15H2,1-2H3
• InChIKey: XTRLVUHLQOKIIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-cyclopentyl-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-cyclopentyl-3-[(4-methyl-1-piperazinyl)carbonyl]-1-propyl-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): -2.0860758
• LogD (pH = 7.4): -0.27501556
• Log P: 2.3214283
• 摩尔折射率: 120.8124 cm^3
• 极化性: 41.913376 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.78
• LOG S: -3.28
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3