N-[(2-fluorophenyl)methyl]-5-[(3-hydroxypropyl)amino]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 704950
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCO)C(=O)NCc1c(F)cccc1
• Canonical SMILES: OCCCNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C19H25FN4O2/c1-24-17-8-7-14(21-9-4-10-25)11-15(17)18(23-24)19(26)22-12-13-5-2-3-6-16(13)20/h2-3,5-6,14,21,25H,4,7-12H2,1H3,(H,22,26)
• InChIKey: YNARGZICEWPWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-5-[(3-hydroxypropyl)amino]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-5-[(3-hydroxypropyl)amino]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-fluorobenzyl)-5-[(3-hydroxypropyl)amino]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.160329
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9032961
• LogD (pH = 7.4): -0.732456
• Log P: 1.2536333
• 摩尔折射率: 110.1665 cm^3
• 极化性: 37.01733 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 3
• Log P: 1.49
• LOG S: -4.04
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7