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

• ChemBase编号: 488885
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCC(=O)OCC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCOC(=O)CCNC1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H30N4O3/c1-3-30-21(28)10-12-24-18-8-9-20-19(14-18)22(25-26(20)2)23(29)27-13-11-16-6-4-5-7-17(16)15-27/h4-7,18,24H,3,8-15H2,1-2H3
• InChIKey: ITTCXJMGLYXNLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8395239
• LogD (pH = 7.4): 0.5922099
• Log P: 2.2223363
• 摩尔折射率: 127.3004 cm^3
• 极化性: 44.11317 Å^3
• 极化表面积: 76.46 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: 2.07
• LOG S: -5.4
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5