N-[4-({[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 429432
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H26N4O3/c1-2-19(25)22-14-7-9-15(10-8-14)27-13-20(26)21-12-11-18-16-5-3-4-6-17(16)23-24-18/h7-10H,2-6,11-13H2,1H3,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: AOVYCLUFLQDZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[4-(2-oxo-2-{[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}ethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.448985
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9824449
• LogD (pH = 7.4): 1.9833145
• Log P: 1.9833257
• 摩尔折射率: 104.9159 cm^3
• 极化性: 39.19659 Å^3
• 极化表面积: 96.11 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: 4
• 质子供体: 3
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 8