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

• ChemBase编号: 650468
• 分子式: C24H28N4OS
• 平均质量: 420.57032
• 单一同位素质量: 420.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1cscc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)Cc1ccsc1
• InChI: InChI=1S/C24H28N4OS/c1-26(14-17-10-12-30-16-17)20-7-8-22-21(13-20)23(25-27(22)2)24(29)28-11-9-18-5-3-4-6-19(18)15-28/h3-6,10,12,16,20H,7-9,11,13-15H2,1-2H3
• InChIKey: JCRLLXPHPOCESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,1-dimethyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N,1-dimethyl-N-(3-thienylmethyl)-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): 0.7835186
• LogD (pH = 7.4): 2.446235
• Log P: 3.8926013
• 摩尔折射率: 134.0118 cm^3
• 极化性: 46.053932 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -5.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4