2-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 563686
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C(c2nc3c([nH]2)cc(cc3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C20H25N5/c1-13-5-8-16-17(10-13)23-20(22-16)18-4-3-9-25(18)12-15-11-21-24(2)19(15)14-6-7-14/h5,8,10-11,14,18H,3-4,6-7,9,12H2,1-2H3,(H,22,23)
• InChIKey: WCFVIOTZZZWCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl}-5-methyl-3H-1,3-benzodiazole
• 别名: 2-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.613719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4093031
• LogD (pH = 7.4): 2.9368577
• Log P: 3.1809063
• 摩尔折射率: 111.0248 cm^3
• 极化性: 39.312756 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.86
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4