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

• ChemBase编号: 853149
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1nocc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)Cc1ccon1
• InChI: InChI=1S/C23H27N5O2/c1-26(15-18-10-12-30-25-18)19-7-8-21-20(13-19)22(24-27(21)2)23(29)28-11-9-16-5-3-4-6-17(16)14-28/h3-6,10,12,19H,7-9,11,13-15H2,1-2H3
• InChIKey: WUCQMLXREONYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(1,2-oxazol-3-ylmethyl)-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,1-dimethyl-N-(1,2-oxazol-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-(3-isoxazolylmethyl)-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): 0.7449489
• LogD (pH = 7.4): 2.2974594
• Log P: 2.5581765
• 摩尔折射率: 127.8258 cm^3
• 极化性: 43.39572 Å^3
• 极化表面积: 67.4 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: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.93
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4