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

• ChemBase编号: 371005
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc2c(OCO2)cc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccc2c(c1)OCO2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H28N4O3/c1-29-22-8-7-20(27-14-17-6-9-23-24(12-17)33-16-32-23)13-21(22)25(28-29)26(31)30-11-10-18-4-2-3-5-19(18)15-30/h2-6,9,12,20,27H,7-8,10-11,13-16H2,1H3
• InChIKey: NZLZKUFKGDDHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-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): 0.24177495
• LogD (pH = 7.4): 1.5672815
• Log P: 3.3523448
• 摩尔折射率: 137.3782 cm^3
• 极化性: 48.029015 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.24
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4