{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase编号: 434821
• 分子式: C24H25ClN6O
• 平均质量: 448.9479
• 单一同位素质量: 448.17783713
• SMILES: c1(nc2n(c1CNCCCn1nccc1)cc(cc2)Cl)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCCn1cccn1)c(n2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H25ClN6O/c25-20-7-8-22-28-23(24(32)29-14-9-18-5-1-2-6-19(18)16-29)21(31(22)17-20)15-26-10-3-12-30-13-4-11-27-30/h1-2,4-8,11,13,17,26H,3,9-10,12,14-16H2
• InChIKey: SJATYFJWDLTMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC传统名: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[3-(pyrazol-1-yl)propyl]amine
• 别名: N-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3-(1H-pyrazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33971885
• LogD (pH = 7.4): 1.2650553
• Log P: 2.579689
• 摩尔折射率: 138.1465 cm^3
• 极化性: 47.603115 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.17
• LOG S: -5.75
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7