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

• ChemBase编号: 635716
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCC(=O)OC)C(=O)N1CCCCCC1
• Canonical SMILES: COC(=O)CCNC1CCc2c(C1)c(nn2CC)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H32N4O3/c1-3-24-17-9-8-15(21-11-10-18(25)27-2)14-16(17)19(22-24)20(26)23-12-6-4-5-7-13-23/h15,21H,3-14H2,1-2H3
• InChIKey: YWKHDQHJQONYSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(azepane-1-carbonyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propanoate
• IUPAC传统名: methyl 3-{[3-(azepane-1-carbonyl)-1-ethyl-4,5,6,7-tetrahydroindazol-5-yl]amino}propanoate
• 别名: methyl N-[3-(1-azepanylcarbonyl)-1-ethyl-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): -1.3084291
• LogD (pH = 7.4): 0.12424599
• Log P: 1.7529094
• 摩尔折射率: 116.1212 cm^3
• 极化性: 40.06493 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: 1.35
• LOG S: -4.11
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5