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

• ChemBase编号: 721492
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCSC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CSCCNC1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4OS/c1-24-19-8-7-17(22-10-12-27-2)13-18(19)20(23-24)21(26)25-11-9-15-5-3-4-6-16(15)14-25/h3-6,17,22H,7-14H2,1-2H3
• InChIKey: VMHQWODCDKQSQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(methylsulfanyl)ethyl]-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-[2-(methylsulfanyl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-[2-(methylthio)ethyl]-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): -0.3522241
• LogD (pH = 7.4): 0.8499053
• Log P: 2.7970073
• 摩尔折射率: 124.1246 cm^3
• 极化性: 42.71535 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4