3-[(2-fluorophenyl)formamido]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

• ChemBase编号: 519521
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H23FN4O2/c1-24(12-17-14-7-3-5-9-16(14)22-23-17)18(25)10-11-21-19(26)13-6-2-4-8-15(13)20/h2,4,6,8H,3,5,7,9-12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: STTIMZPRURDTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• 别名: 2-fluoro-N-{3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.256938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8720345
• LogD (pH = 7.4): 1.8721446
• Log P: 1.8721465
• 摩尔折射率: 97.9406 cm^3
• 极化性: 36.16918 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.12
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6