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

• ChemBase编号: 656468
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C20H26N4O/c1-22(2)16-8-9-18-17(12-16)19(21-23(18)3)20(25)24-11-10-14-6-4-5-7-15(14)13-24/h4-7,16H,8-13H2,1-3H3
• InChIKey: WHXWMFDQLFUNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,1-trimethyl-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)-N,N,1-trimethyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N,N,1-trimethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.74906546
• LogD (pH = 7.4): 0.8957459
• Log P: 2.387686
• 摩尔折射率: 112.2934 cm^3
• 极化性: 37.81283 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.46
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 1