N-methyl-2-(2-propyl-1H-1,3-benzodiazol-1-yl)-N-(1H-pyrazol-5-ylmethyl)propanamide

• ChemBase编号: 764419
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)N(Cc1[nH]ncc1)C)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)N(Cc1ccn[nH]1)C)C)cccc2
• InChI: InChI=1S/C18H23N5O/c1-4-7-17-20-15-8-5-6-9-16(15)23(17)13(2)18(24)22(3)12-14-10-11-19-21-14/h5-6,8-11,13H,4,7,12H2,1-3H3,(H,19,21)
• InChIKey: GBJLRCHUENHRSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-propyl-1H-1,3-benzodiazol-1-yl)-N-(1H-pyrazol-5-ylmethyl)propanamide
• IUPAC传统名: N-methyl-2-(2-propyl-1,3-benzodiazol-1-yl)-N-(2H-pyrazol-3-ylmethyl)propanamide
• 别名: N-methyl-2-(2-propyl-1H-benzimidazol-1-yl)-N-(1H-pyrazol-5-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.974353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8610238
• LogD (pH = 7.4): 2.373229
• Log P: 2.3871646
• 摩尔折射率: 93.9054 cm^3
• 极化性: 36.907272 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: 2.37
• LOG S: -3.59
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6