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

• ChemBase编号: 347518
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CC(CNC1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H30N4O/c1-15(2)13-23-18-8-9-20-19(12-18)21(24-25(20)3)22(27)26-11-10-16-6-4-5-7-17(16)14-26/h4-7,15,18,23H,8-14H2,1-3H3
• InChIKey: SXSBVGUYGCOKHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-methylpropyl)-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-methylpropyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-isobutyl-1-methyl-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): 0.028175795
• LogD (pH = 7.4): 0.70377415
• Log P: 3.2489414
• 摩尔折射率: 120.7429 cm^3
• 极化性: 41.49796 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.58
• LOG S: -5.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3