N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methylbenzamide

• ChemBase编号: 413747
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C21H25N5O/c1-14-10-15(2)26(24-14)12-16-4-6-18(7-5-16)21(27)25(3)13-19-11-20(23-22-19)17-8-9-17/h4-7,10-11,17H,8-9,12-13H2,1-3H3,(H,22,23)
• InChIKey: RSFUCECFTVXTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methylbenzamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.06792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4850733
• LogD (pH = 7.4): 2.487926
• Log P: 2.4879625
• 摩尔折射率: 118.3079 cm^3
• 极化性: 39.643208 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.42
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6