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

• ChemBase编号: 553146
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cnccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1cccnc1)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27N5O/c1-28-22-9-8-20(26-15-17-5-4-11-25-14-17)13-21(22)23(27-28)24(30)29-12-10-18-6-2-3-7-19(18)16-29/h2-7,11,14,20,26H,8-10,12-13,15-16H2,1H3
• InChIKey: BHHYZVJSFTYOKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-(3-pyridinylmethyl)-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): -0.5513519
• LogD (pH = 7.4): 0.8833702
• Log P: 2.5114388
• 摩尔折射率: 129.4544 cm^3
• 极化性: 44.66513 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.05
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4