3-(4-methylpiperazine-1-carbonyl)-N-[2-(propan-2-yloxy)ethyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 407760
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCOC(C)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCOC(C)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H37N5O2/c1-5-9-26-19-7-6-17(22-8-14-28-16(2)3)15-18(19)20(23-26)21(27)25-12-10-24(4)11-13-25/h16-17,22H,5-15H2,1-4H3
• InChIKey: YOTDFUIHWWCHMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazine-1-carbonyl)-N-[2-(propan-2-yloxy)ethyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2-isopropoxyethyl)-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-isopropoxyethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5725803
• LogD (pH = 7.4): -0.055753343
• Log P: 1.693134
• 摩尔折射率: 124.6101 cm^3
• 极化性: 43.33859 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.16
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5