1-methyl-N-[3-(pyridin-4-yl)propyl]-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 381963
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCc1ccncc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCCc1ccncc1)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H31N5O/c1-30-24-9-8-22(28-13-4-5-19-10-14-27-15-11-19)17-23(24)25(29-30)26(32)31-16-12-20-6-2-3-7-21(20)18-31/h2-3,6-7,10-11,14-15,22,28H,4-5,8-9,12-13,16-18H2,1H3
• InChIKey: CIWXQGGLBDFPFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(pyridin-4-yl)propyl]-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-N-[3-(pyridin-4-yl)propyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-[3-(4-pyridinyl)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): -0.3022943
• LogD (pH = 7.4): 0.80667216
• Log P: 3.2446687
• 摩尔折射率: 138.8104 cm^3
• 极化性: 48.27554 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.1
• LOG S: -5.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6