2-(1H-1,3-benzodiazol-1-yl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylpropanamide

• ChemBase编号: 853071
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(cnc2c1cccc2)C(C(=O)N(Cc1n[nH]c(c1)C1CC1)C)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C18H21N5O/c1-12(23-11-19-15-5-3-4-6-17(15)23)18(24)22(2)10-14-9-16(21-20-14)13-7-8-13/h3-6,9,11-13H,7-8,10H2,1-2H3,(H,20,21)
• InChIKey: UMZNNCNLEZZFQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.068033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6389055
• LogD (pH = 7.4): 1.898691
• Log P: 1.9037968
• 摩尔折射率: 92.1802 cm^3
• 极化性: 36.175106 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.75
• LOG S: -3.05
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5