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

• ChemBase编号: 607888
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(CN(C)C)(C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(CC(CNC1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)(C)C)C
• InChI: InChI=1S/C25H37N5O/c1-25(2,17-28(3)4)16-26-20-10-11-22-21(14-20)23(27-29(22)5)24(31)30-13-12-18-8-6-7-9-19(18)15-30/h6-9,20,26H,10-17H2,1-5H3
• InChIKey: VTDHJQWUMJFFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-methyl-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-[3-(dimethylamino)-2,2-dimethylpropyl]-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N'-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-N,N,2,2-tetramethyl-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6419227
• LogD (pH = 7.4): -0.22302769
• Log P: 3.0549176
• 摩尔折射率: 138.6425 cm^3
• 极化性: 48.553474 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.14
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5