N,3-dimethyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 365769
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(C(=O)N(Cc2nc3c(n2C)cccc3)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(Cc1nc2c(n1C)cccc2)C)C
• InChI: InChI=1S/C18H23N5O/c1-5-10-23-11-14(13(2)20-23)18(24)21(3)12-17-19-15-8-6-7-9-16(15)22(17)4/h6-9,11H,5,10,12H2,1-4H3
• InChIKey: UDWCHMZYINTNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-propylpyrazole-4-carboxamide
• 别名: N,3-dimethyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.923969
• LogD (pH = 7.4): 2.016051
• Log P: 2.0173726
• 摩尔折射率: 105.4441 cm^3
• 极化性: 36.532036 Å^3
• 极化表面积: 55.95 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: 2.24
• LOG S: -3.49
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5