N-(cyclopropylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 415126
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(CC2CC2)CC2OCCC2)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)N(CC1CCCO1)CC1CC1)C
• InChI: InChI=1S/C22H29N3O2/c1-16-12-17(2)25(23-16)14-19-7-9-20(10-8-19)22(26)24(13-18-5-6-18)15-21-4-3-11-27-21/h7-10,12,18,21H,3-6,11,13-15H2,1-2H3
• InChIKey: MMRMURWGTGTKRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-(cyclopropylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.950901
• LogD (pH = 7.4): 2.9536343
• Log P: 2.9536693
• 摩尔折射率: 118.3837 cm^3
• 极化性: 40.652203 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.43
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7