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

• ChemBase编号: 418123
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nocc1)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1ccon1)CC2)C)NCc1ccccc1F
• InChI: InChI=1S/C20H22FN5O2/c1-26-18-7-6-14(22-12-15-8-9-28-25-15)10-16(18)19(24-26)20(27)23-11-13-4-2-3-5-17(13)21/h2-5,8-9,14,22H,6-7,10-12H2,1H3,(H,23,27)
• InChIKey: DOCSXQMALGCRTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.16769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13137014
• LogD (pH = 7.4): 1.5630914
• Log P: 2.054266
• 摩尔折射率: 114.5412 cm^3
• 极化性: 38.315964 Å^3
• 极化表面积: 84.98 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: 6
• 质子供体: 2
• Log P: 1.67
• LOG S: -4.7
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6