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

• ChemBase编号: 481199
• 分子式: C25H29N5O
• 平均质量: 415.53066
• 单一同位素质量: 415.23721057
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1cnccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1cccnc1)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H29N5O/c1-29-23-9-8-21(27-13-10-18-5-4-12-26-16-18)15-22(23)24(28-29)25(31)30-14-11-19-6-2-3-7-20(19)17-30/h2-7,12,16,21,27H,8-11,13-15,17H2,1H3
• InChIKey: ZTOGAMMZOKQRJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(pyridin-3-yl)ethyl]-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-(pyridin-3-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-[2-(3-pyridinyl)ethyl]-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): -0.40138093
• LogD (pH = 7.4): 0.5495721
• Log P: 2.8001
• 摩尔折射率: 134.2094 cm^3
• 极化性: 46.43342 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.57
• LOG S: -5.48
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5