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

• ChemBase编号: 409195
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N(Cc1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C22H29N3O2/c1-16-8-3-4-9-17(16)14-25(15-18-10-7-13-27-18)22(26)21-19-11-5-6-12-20(19)24(2)23-21/h3-4,8-9,18H,5-7,10-15H2,1-2H3
• InChIKey: TVQZBNGGLNLLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-N-(2-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.957777
• LogD (pH = 7.4): 3.95778
• Log P: 3.9577801
• 摩尔折射率: 118.8834 cm^3
• 极化性: 40.588413 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.73
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5