2-{1-methyl-5-[4-(propan-2-yl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 695608
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(CC1)C(C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CC(N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C25H35N5O/c1-18(2)28-12-14-29(15-13-28)21-8-9-23-22(16-21)24(26-27(23)3)25(31)30-11-10-19-6-4-5-7-20(19)17-30/h4-7,18,21H,8-17H2,1-3H3
• InChIKey: UBFSVVRORGQCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-5-[4-(propan-2-yl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[5-(4-isopropylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[5-(4-isopropyl-1-piperazinyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.057671286
• LogD (pH = 7.4): 1.791077
• Log P: 3.0081887
• 摩尔折射率: 137.5109 cm^3
• 极化性: 47.822006 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.62
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2