3-cyclopropyl-N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 556652
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(CCc1nc2c([nH]1)cccc2C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C1CC1)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H21N5O/c1-11-4-3-5-13-17(11)20-16(19-13)8-9-23(2)18(24)15-10-14(21-22-15)12-6-7-12/h3-5,10,12H,6-9H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: CPXAACIQLANPLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.690071
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8594512
• LogD (pH = 7.4): 2.2307053
• Log P: 2.2409217
• 摩尔折射率: 93.0761 cm^3
• 极化性: 35.887543 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 1.84
• LOG S: -3.13
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5