N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methylbutanamide

• ChemBase编号: 657060
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N(Cc1c(n(nc1)C)C)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C20H27N5O/c1-6-17(20(26)23(4)13-15-12-21-24(5)14(15)3)25-18-11-9-8-10-16(18)22-19(25)7-2/h8-12,17H,6-7,13H2,1-5H3
• InChIKey: KWJCODBQUVHSEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methylbutanamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-ethyl-1,3-benzodiazol-1-yl)-N-methylbutanamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-ethyl-1H-benzimidazol-1-yl)-N-methylbutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.327994
• LogD (pH = 7.4): 2.853707
• Log P: 2.8683546
• 摩尔折射率: 114.3166 cm^3
• 极化性: 40.432594 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 2.86
• LOG S: -4.22
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6