2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 610896
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N(CCn1nccc1)C
• Canonical SMILES: O=C(N(CCn1cccn1)C)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C18H21N5O/c1-21(11-12-22-10-4-9-19-22)17(24)13-23-16-6-3-2-5-15(16)20-18(23)14-7-8-14/h2-6,9-10,14H,7-8,11-13H2,1H3
• InChIKey: BNEDGYSOYKQKBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2861762
• LogD (pH = 7.4): 1.723553
• Log P: 1.7340147
• 摩尔折射率: 102.3977 cm^3
• 极化性: 36.17755 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: 1.79
• LOG S: -3.09
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6