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

• ChemBase编号: 627069
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCC(=O)OC)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)CCNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O3/c1-25-17-8-7-15(22-10-9-18(26)28-2)11-16(17)19(24-25)20(27)23-12-13-3-5-14(21)6-4-13/h3-6,15,22H,7-12H2,1-2H3,(H,23,27)
• InChIKey: WLSWHILVPXTCAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3-{[(4-fluorophenyl)methyl]carbamoyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino]propanoate
• IUPAC传统名: methyl 3-[(3-{[(4-fluorophenyl)methyl]carbamoyl}-1-methyl-4,5,6,7-tetrahydroindazol-5-yl)amino]propanoate
• 别名: methyl N-(3-{[(4-fluorobenzyl)amino]carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.2720175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3173704
• LogD (pH = 7.4): 0.11404527
• Log P: 1.7446656
• 摩尔折射率: 114.5619 cm^3
• 极化性: 39.035294 Å^3
• 极化表面积: 85.25 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: 6
• 质子供体: 2
• Log P: 2.09
• LOG S: -5.5
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7