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

• ChemBase编号: 664169
• 分子式: C28H29N5O
• 平均质量: 451.56276
• 单一同位素质量: 451.23721057
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc2c(nc1)cccc2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1cnc3c(c1)cccc3)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H29N5O/c1-32-26-11-10-23(29-16-19-14-21-7-4-5-9-25(21)30-17-19)15-24(26)27(31-32)28(34)33-13-12-20-6-2-3-8-22(20)18-33/h2-9,14,17,23,29H,10-13,15-16,18H2,1H3
• InChIKey: WNLHPINTRHNCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(quinolin-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)-1-methyl-N-(quinolin-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-(3-quinolinylmethyl)-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: 1
• LogD (pH = 5.5): 0.7753916
• LogD (pH = 7.4): 2.1006289
• Log P: 3.886766
• 摩尔折射率: 145.5326 cm^3
• 极化性: 52.208397 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -6.48
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4