ethyl 2-(2-{[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}ethyl)-1,3-thiazole-4-carboxylate

• ChemBase编号: 496453
• 分子式: C26H31N5O3S
• 平均质量: 493.62104
• 单一同位素质量: 493.21476088
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1nc(cs1)C(=O)OCC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H31N5O3S/c1-3-34-26(33)21-16-35-23(28-21)10-12-27-19-8-9-22-20(14-19)24(29-30(22)2)25(32)31-13-11-17-6-4-5-7-18(17)15-31/h4-7,16,19,27H,3,8-15H2,1-2H3
• InChIKey: RTJAYLPMJDZYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-{[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}ethyl)-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-(2-{[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]amino}ethyl)-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-(2-{[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}ethyl)-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13480575
• LogD (pH = 7.4): 1.4633532
• Log P: 3.2442186
• 摩尔折射率: 147.248 cm^3
• 极化性: 51.41892 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.09
• LOG S: -6.79
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6