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

• ChemBase编号: 787234
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCSC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CSCCCNC1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4OS/c1-25-20-9-8-18(23-11-5-13-28-2)14-19(20)21(24-25)22(27)26-12-10-16-6-3-4-7-17(16)15-26/h3-4,6-7,18,23H,5,8-15H2,1-2H3
• InChIKey: FZWHWFJUVKKNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(methylsulfanyl)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-(methylsulfanyl)propyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-[3-(methylthio)propyl]-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: 1
• LogD (pH = 5.5): -0.18449862
• LogD (pH = 7.4): 0.75128144
• Log P: 3.0128746
• 摩尔折射率: 128.836 cm^3
• 极化性: 44.55712 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -5.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5