N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 362261
• 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(OC)cccc1)C1CCCC1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1nn(c2c1CCCC2)C)C1CCCC1
• InChI: InChI=1S/C22H29N3O2/c1-24-19-13-7-6-12-18(19)21(23-24)22(26)25(17-10-4-5-11-17)15-16-9-3-8-14-20(16)27-2/h3,8-9,14,17H,4-7,10-13,15H2,1-2H3
• InChIKey: SQWWPCWITJBRFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-cyclopentyl-N-(2-methoxybenzyl)-1-methyl-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): 4.2227974
• LogD (pH = 7.4): 4.2228003
• Log P: 4.2228003
• 摩尔折射率: 118.4639 cm^3
• 极化性: 40.648563 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: 3.06
• LOG S: -4.49
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5