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

• ChemBase编号: 590287
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CCOC)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COCCN(C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H30N4O2/c1-24(12-13-28-3)18-8-9-20-19(14-18)21(23-25(20)2)22(27)26-11-10-16-6-4-5-7-17(16)15-26/h4-7,18H,8-15H2,1-3H3
• InChIKey: YJNSSDCGZHIURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N,1-dimethyl-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-(2-methoxyethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-(2-methoxyethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.60141873
• LogD (pH = 7.4): 1.1332867
• Log P: 2.3407106
• 摩尔折射率: 123.3369 cm^3
• 极化性: 42.189228 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.45
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4